TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.488 | Formula: C24H26N4O4
H donors: 4 H acceptors: 4 LogP: 2.15 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]1CCCN[C@@H]1C(=O)Nc1ccc(cc1)OCc1cc(C)nc2c1cccc2
InChi: 1S/C24H26N4O4/c1-15-13-16(19-5-2-3-7-21(19)26-15)14-32-18-10-8-17(9-11-18)27-24(30)22-20(23(29)28-31)6-4-12-25-22/h2-3,5,7-11,13,20,22,25,31H,4,6,12,14H2,1H3,(H,27,30)(H,28,29)/t20-,22-/m0/s1
InChiKey: JNLVNYQWIZOKGL-UNMCSNQZSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Sus scrofa	ADAM17	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	disintegrin and metalloproteinase	ADAM17	112 aa	99 aa	42.4 %
Plasmodium yoelii	A/G-specific adenine glycosylase, putative	ADAM17	112 aa	109 aa	24.8 %
Onchocerca volvulus		ADAM17	112 aa	98 aa	41.8 %
Onchocerca volvulus	Putative glutaminase 3	ADAM17	112 aa	105 aa	45.7 %
Echinococcus granulosus	disintegrin and metalloproteinase	ADAM17	112 aa	99 aa	42.4 %
Trypanosoma congolense	hypothetical protein, conserved	ADAM17	112 aa	100 aa	29.0 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1523	1	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Schistosoma mansoni	cathepsin B (C01 family)	0.0125	0.0512	0.0388
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0434	0.2609	0.2609
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0657	0.0657
Loa Loa (eye worm)	blistered cuticle protein 3	0.1361	0.8899	0.8899
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0125	0.0512	0.1729
Entamoeba histolytica	cysteine proteinase, putative	0.0271	0.1504	0.4054
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0368	0.2164	0.2062
Entamoeba histolytica	cysteine proteinase, putative	0.0339	0.1967	0.5946
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Echinococcus multilocularis	cathepsin b	0.1523	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0125	0.0515	1
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Onchocerca volvulus	Dual oxidase homolog	0.1361	0.8899	1
Onchocerca volvulus		0.0125	0.0512	0.0437
Schistosoma mansoni	cell polarity protein	0.044	0.2648	0.2552
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Plasmodium vivax	vivapain-1	0.0271	0.1504	0.5082
Plasmodium falciparum	serine repeat antigen 6	0.0125	0.0512	0.1729
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Plasmodium vivax	serine-repeat antigen 5 (SERA)	0.0125	0.0512	0.1729
Schistosoma mansoni	subfamily C1A non-peptidase homologue (C01 family)	0.0125	0.0512	0.0388
Schistosoma mansoni	cathepsin F (C01 family)	0.0486	0.2959	0.2867
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Entamoeba histolytica	cysteine proteinase, putative	0.0271	0.1504	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0271	0.1504	0.1393
Onchocerca volvulus		0.0339	0.1967	0.2096
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0271	0.1504	0.5082
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0113	0.043	0.8342
Loa Loa (eye worm)	animal heme peroxidase	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.0339	0.1967	0.1967
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.0512	0.0388
Plasmodium vivax	vivapain-2	0.0486	0.2959	1
Schistosoma mansoni	laminin gamma-3 chain	0.044	0.2648	0.2552
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0125	0.0512	0.0388
Brugia malayi	Animal haem peroxidase family protein	0.1361	0.8899	0.8899
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0486	0.2959	0.2959
Entamoeba histolytica	cysteine proteinase 1, putative	0.0271	0.1504	0.4054
Echinococcus granulosus	cathepsin b	0.1523	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Entamoeba histolytica	cysteine proteinase, putative	0.0271	0.1504	0.4054
Echinococcus granulosus	peroxidasin	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Onchocerca volvulus		0.0486	0.2959	0.3228
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Loa Loa (eye worm)	animal heme peroxidase	0.1361	0.8899	0.8899
Trypanosoma cruzi	cysteine peptidase, putative	0.0874	0.5595	0.5595
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Onchocerca volvulus		0.1361	0.8899	1
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Echinococcus multilocularis	neurogenic locus protein delta	0.044	0.2648	0.2648
Brugia malayi	Matrixin family protein	0.0068	0.0129	0.0129
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0152	0.0694	0.0645
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Echinococcus granulosus	delta-like protein 1	0.044	0.2648	0.2648
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Brugia malayi	fibroinase precursor	0.0125	0.0512	0.0512
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0125	0.0515	1
Plasmodium vivax	serine-repeat antigen (SERA), putative	0.0125	0.0512	0.1729
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0557	0.3446	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0728	0.4602	0.4602
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0368	0.2164	0.2164
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0151	0.0689	0.0689
Echinococcus multilocularis	slit 2 protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Mycobacterium ulcerans	hydrolase	0.0083	0.023	0.5
Brugia malayi	Animal haem peroxidase family protein	0.1361	0.8899	0.8899
Trypanosoma cruzi	cysteine protease, putative	0.0271	0.1504	0.1504
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Onchocerca volvulus	Cathepsin L homolog	0.0486	0.2959	0.3228
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0249	0.1352	0.1352
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0486	0.2959	0.2959
Plasmodium falciparum	serine repeat antigen 9	0.0125	0.0512	0.1729
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Schistosoma mansoni	cathepsin F (C01 family)	0.0486	0.2959	0.2867
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0557	0.3446	0.3446
Loa Loa (eye worm)	hypothetical protein	0.1523	1	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Echinococcus granulosus	cathepsin l1	0.0339	0.1967	0.1967
Echinococcus granulosus	protein jagged 2	0.044	0.2648	0.2648
Entamoeba histolytica	cysteine proteinase, putative	0.0486	0.2959	1
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0368	0.2164	0.2164
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0368	0.2164	0.2164
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0125	0.0512	0.1729
Loa Loa (eye worm)	hypothetical protein	0.0083	0.023	0.023
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.0125	0.0512	0.0388
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0657	0.0657
Leishmania major	cathepsin L-like protease	0.0486	0.2959	0.5289
Echinococcus granulosus	neurogenic locus notch protein	0.044	0.2648	0.2648
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.0512	0.0388
Brugia malayi	Cadherin domain containing protein	0.044	0.2648	0.2648
Echinococcus multilocularis	fibropellin Ia	0.044	0.2648	0.2648
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.0512	0.0388
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Brugia malayi	Calcium binding EGF domain containing protein	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0339	0.1967	0.4959
Plasmodium vivax	serine-repeat antigen 4 (SERA)	0.0125	0.0512	0.1729
Brugia malayi	Cathepsin L-like precursor	0.0339	0.1967	0.1967
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Onchocerca volvulus	Cathepsin L homolog	0.0486	0.2959	0.3228
Brugia malayi	cahepsin L-like non-peptiedase homolog	0.0125	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0125	0.0512	0.1729
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0125	0.0512	0.0512
Echinococcus granulosus	cathepsin b	0.1523	1	1
Plasmodium vivax	vivapain-3	0.0271	0.1504	0.5082
Loa Loa (eye worm)	hypothetical protein	0.0486	0.2959	0.2959
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Brugia malayi	Matrixin family protein	0.0068	0.0129	0.0129
Echinococcus granulosus	protein jagged 1	0.044	0.2648	0.2648
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.044	0.2648	0.2552
Echinococcus multilocularis	neurogenic locus protein delta	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Plasmodium falciparum	serine repeat antigen 3	0.0125	0.0512	0.1729
Loa Loa (eye worm)	matrixin family protein	0.0165	0.0787	0.0787
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0146	0.0657	0.0657
Leishmania major	cathepsin L-like protease	0.0874	0.5595	1
Toxoplasma gondii	cathepsin B	0.0557	0.3446	1
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.044	0.2648	0.2872
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0125	0.0512	0.1485
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0113	0.043	0.7009
Echinococcus granulosus	notch	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.0763	0.4838	0.4838
Brugia malayi	Delta serrate ligand family protein	0.044	0.2648	0.2648
Brugia malayi	latrophilin 2 splice variant baaae	0.0103	0.0365	0.0365
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0113	0.043	0.8342
Brugia malayi	cathepsin L-like cysteine proteinase	0.0125	0.0512	0.0512
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0486	0.2959	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0125	0.0512	0.1729
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0271	0.1504	0.3381
Leishmania major	cathepsin L-like protease	0.0486	0.2959	0.5289
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0129	0.0129
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Schistosoma mansoni	hypothetical protein	0.0097	0.0323	0.0197
Schistosoma mansoni	cathepsin C	0.0125	0.0512	0.0388
Entamoeba histolytica	cysteine protease, putative	0.0486	0.2959	1
Onchocerca volvulus	Cathepsin L homolog	0.0125	0.0512	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Brugia malayi	cathepsin L-like precursor	0.0339	0.1967	0.1967
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Plasmodium vivax	unspecified product	0.0271	0.1504	0.5082
Brugia malayi	Calcium binding EGF domain containing protein	0.044	0.2648	0.2648
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0271	0.1504	0.1504
Trypanosoma cruzi	cysteine peptidase, putative	0.0486	0.2959	0.2959
Echinococcus granulosus	fibropellin Ia	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0486	0.2959	0.834
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Plasmodium vivax	serine-repeat antigen 4 (SERA), putative	0.0125	0.0512	0.1729
Plasmodium vivax	serine-repeat antigen 3 (SERA)	0.0125	0.0512	0.1729
Echinococcus granulosus	cathepsin l1	0.0486	0.2959	0.2959
Mycobacterium tuberculosis	Probable reductase	0.0113	0.043	0.8342
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Toxoplasma gondii	EGF family domain-containing protein	0.044	0.2648	0.7683
Onchocerca volvulus		0.044	0.2648	0.2872
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Echinococcus multilocularis	cysteine protease	0.0486	0.2959	0.2959
Loa Loa (eye worm)	hypothetical protein	0.0339	0.1967	0.1967
Loa Loa (eye worm)	Notch2	0.044	0.2648	0.2648
Brugia malayi	Animal haem peroxidase family protein	0.1361	0.8899	0.8899
Onchocerca volvulus	Peroxidasin homolog	0.1361	0.8899	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0339	0.1967	0.4959
Brugia malayi	Cadherin domain containing protein	0.044	0.2648	0.2648
Entamoeba histolytica	cysteine proteinase, putative	0.0271	0.1504	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0129	0.0129
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0486	0.2959	0.2959
Brugia malayi	Matrixin family protein	0.0068	0.0129	0.0129
Echinococcus multilocularis	cathepsin b	0.1523	1	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0125	0.0512	0.0512
Trypanosoma cruzi	cysteine peptidase, putative	0.0874	0.5595	0.5595
Onchocerca volvulus		0.044	0.2648	0.2872
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0365	0.0365
Onchocerca volvulus	Peroxidase homolog	0.1361	0.8899	1
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0486	0.2959	0.2959
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.044	0.2648	0.2648
Trypanosoma cruzi	cysteine proteinase, putative	0.0271	0.1504	0.1504
Giardia lamblia	Cathepsin B precursor	0.0557	0.3446	1
Plasmodium vivax	vivapain-2	0.0486	0.2959	1
Echinococcus multilocularis	peroxidasin	0.1361	0.8899	0.8899
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Echinococcus granulosus	protein jagged 2	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0151	0.0689	0.0689
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Echinococcus granulosus	neurogenic locus protein delta	0.044	0.2648	0.2648
Brugia malayi	Muscle positioning protein 4	0.044	0.2648	0.2648
Toxoplasma gondii	cathepsin CPC2	0.0125	0.0512	0.1485
Plasmodium vivax	serine-repeat antigen (SERA)	0.0125	0.0512	0.1729
Brugia malayi	Hemopexin family protein	0.0097	0.0323	0.0323
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1523	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0486	0.2959	1
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Entamoeba histolytica	cysteine proteinase, putative	0.0486	0.2959	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.044	0.2648	0.2648
Schistosoma mansoni	cathepsin F (C01 family)	0.0339	0.1967	0.1862
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.078	0.4958	0.4892
Onchocerca volvulus		0.0486	0.2959	0.3228
Brugia malayi	notch-like transmembrane receptor	0.044	0.2648	0.2648
Onchocerca volvulus		0.0486	0.2959	0.3228
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0271	0.1504	0.1393
Brugia malayi	Papain family cysteine protease containing protein	0.0125	0.0512	0.0512
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0249	0.1352	0.1352
Brugia malayi	Papain family cysteine protease containing protein	0.0271	0.1504	0.1504
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0557	0.3446	0.3361
Onchocerca volvulus	Matrilysin homolog	0.0152	0.0694	0.0645
Trypanosoma cruzi	cysteine proteinase, putative	0.0271	0.1504	0.1504
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0657	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0339	0.1967	0.1967
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Plasmodium vivax	unspecified product	0.0146	0.0657	0.2219
Trypanosoma cruzi	major cysteine proteinase, putative	0.0513	0.3147	0.3147
Echinococcus multilocularis	protein jagged 1	0.044	0.2648	0.2648
Leishmania major	cathepsin L-like protease	0.0486	0.2959	0.5289
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Loa Loa (eye worm)	fibroinase	0.0486	0.2959	0.2959
Brugia malayi	cathepsin L precursor	0.0125	0.0512	0.0512
Loa Loa (eye worm)	ctsf protein	0.0486	0.2959	0.2959
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.0343	0.0217
Onchocerca volvulus		0.0486	0.2959	0.3228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0146	0.0657	0.0657
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0486	0.2959	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Onchocerca volvulus		0.0486	0.2959	0.3228
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Echinococcus multilocularis	cathepsin L	0.0271	0.1504	0.1504
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0125	0.0515	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0129	0.0129
Plasmodium falciparum	serine repeat antigen 1	0.0125	0.0512	0.1729
Echinococcus multilocularis	cysteine protease	0.0486	0.2959	0.2959
Brugia malayi	Peroxidasin	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Brugia malayi	GCC2 and GCC3 family protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0486	0.2959	0.2959
Onchocerca volvulus	Peroxidase homolog	0.1361	0.8899	1
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Brugia malayi	hypothetical protein	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.0512	0.0388
Echinococcus granulosus	cathepsin L	0.0125	0.0512	0.0512
Trypanosoma cruzi	major cysteine proteinase, putative	0.0125	0.0512	0.0512
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.0125	0.0512	0.0388
Schistosoma mansoni	hypothetical protein	0.0103	0.0365	0.024
Echinococcus multilocularis	neural cadherin	0.044	0.2648	0.2648
Echinococcus multilocularis	neurogenic locus notch protein	0.044	0.2648	0.2648
Brugia malayi	Blistered cuticle protein 3	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Echinococcus multilocularis	cathepsin L cysteine protease	0.0486	0.2959	0.2959
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.0512	0.0388
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0557	0.3446	0.616
Echinococcus multilocularis	notch	0.044	0.2648	0.2648
Onchocerca volvulus		0.044	0.2648	0.2872
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0125	0.0512	0.0512
Echinococcus multilocularis	neurogenic locus notch protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	matrixin family protein	0.0152	0.0694	0.0694
Echinococcus multilocularis	fat cadherin tumor suppressor	0.044	0.2648	0.2648
Loa Loa (eye worm)	cysteine protease	0.0486	0.2959	0.2959
Trypanosoma cruzi	cruzipain precursor, putative	0.0146	0.0657	0.0657
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Onchocerca volvulus	Putative cubilin	0.044	0.2648	0.2872
Onchocerca volvulus		0.0486	0.2959	0.3228
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0125	0.0512	0.0512
Schistosoma mansoni	peroxidasin	0.1361	0.8899	0.8884
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0486	0.2959	0.2959
Loa Loa (eye worm)	animal heme peroxidase	0.1361	0.8899	0.8899
Brugia malayi	Animal haem peroxidase family protein	0.1361	0.8899	0.8899
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0271	0.1504	0.3381
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Echinococcus multilocularis	protein jagged 1	0.044	0.2648	0.2648
Plasmodium falciparum	serine repeat antigen 5	0.0125	0.0512	0.1729
Echinococcus multilocularis	protein jagged 2	0.044	0.2648	0.2648
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	animal heme peroxidase	0.1361	0.8899	0.8899
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1523	1	1
Plasmodium falciparum	serine repeat antigen 4	0.0125	0.0512	0.1729
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Mycobacterium tuberculosis	Probable dehydrogenase	0.0113	0.043	0.8342
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0146	0.0657	0.0657
Onchocerca volvulus		0.1361	0.8899	1
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Leishmania major	cysteine peptidase A (CPA)	0.0486	0.2959	0.5289
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0689	0.0689
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0486	0.2959	0.2959
Echinococcus granulosus	cathepsin L cysteine protease	0.0271	0.1504	0.1504
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0125	0.0512	0.0512
Toxoplasma gondii	cathepsin CPC1	0.0125	0.0512	0.1485
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	0.0657	0.0657
Plasmodium falciparum	serine repeat antigen 8	0.0125	0.0512	0.1729
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0874	0.5595	1
Leishmania major	cathepsin L-like protease	0.0874	0.5595	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Brugia malayi	Papain family cysteine protease containing protein	0.0486	0.2959	0.2959
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0125	0.0512	0.1729
Echinococcus granulosus	neural cadherin	0.044	0.2648	0.2648
Plasmodium vivax	serine-repeat antigen (SERA)	0.0125	0.0512	0.1729
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Brugia malayi	Papain family cysteine protease containing protein	0.0271	0.1504	0.1504
Onchocerca volvulus		0.044	0.2648	0.2872
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0557	0.3446	0.616
Brugia malayi	Papain family cysteine protease containing protein	0.0125	0.0512	0.0512
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0486	0.2959	0.834
Echinococcus granulosus	cysteine protease	0.0271	0.1504	0.1504
Onchocerca volvulus	Peroxidasin homolog	0.1361	0.8899	1
Echinococcus granulosus	slit 2 protein	0.044	0.2648	0.2648
Onchocerca volvulus		0.0486	0.2959	0.3228
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Echinococcus granulosus	cathepsin L	0.0271	0.1504	0.1504
Trypanosoma cruzi	cysteine peptidase, putative	0.0874	0.5595	0.5595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Onchocerca volvulus	Chorion peroxidase homolog	0.1361	0.8899	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Loa Loa (eye worm)	notch protein	0.044	0.2648	0.2648
Onchocerca volvulus	Slit protein homolog	0.044	0.2648	0.2872
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0848	0.5421	0.5421
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Plasmodium vivax	serine-repeat antigen 2 (SERA)	0.0125	0.0512	0.1729
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Echinococcus multilocularis	cathepsin L	0.0125	0.0512	0.0512
Loa Loa (eye worm)	cathepsin B	0.0557	0.3446	0.3446
Onchocerca volvulus	Neurogenic locus notch homolog	0.044	0.2648	0.2872
Brugia malayi	Matrixin family protein	0.0068	0.0129	0.0129
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0271	0.1504	0.2688
Brugia malayi	Matrixin family protein	0.0165	0.0787	0.0787
Leishmania major	cathepsin L-like protease	0.0486	0.2959	0.5289
Echinococcus granulosus	adam 17 protease	0.0802	0.5109	0.5109
Leishmania major	cathepsin L-like protease	0.0874	0.5595	1
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Brugia malayi	Cathepsin L-like precursor	0.0146	0.0657	0.0657
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0434	0.2609	0.2609
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Schistosoma mansoni	peroxidasin	0.1361	0.8899	0.8884
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0486	0.2959	0.834
Brugia malayi	Cathepsin L-like precursor	0.0339	0.1967	0.1967
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.044	0.2648	0.2648
Giardia lamblia	High cysteine protein	0.044	0.2648	0.7279
Onchocerca volvulus		0.1361	0.8899	1
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0271	0.1504	0.2688
Entamoeba histolytica	cysteine proteinase 2	0.0271	0.1504	0.4054
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Schistosoma mansoni	septate junction protein	0.044	0.2648	0.2552
Trypanosoma cruzi	cruzipain precursor, putative	0.0874	0.5595	0.5595
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0113	0.043	0.8342
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0339	0.1967	0.1967
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Onchocerca volvulus		0.0097	0.0323	0.0221
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1523	1	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0068	0.0129	0.0129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0486	0.2959	0.834
Plasmodium vivax	unspecified product	0.0125	0.0512	0.1729
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0083	0.023	0.4457
Loa Loa (eye worm)	hypothetical protein	0.044	0.2648	0.2648
Brugia malayi	Animal haem peroxidase family protein	0.1361	0.8899	0.8899
Schistosoma mansoni	cathepsin s	0.0146	0.0657	0.0535
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Loa Loa (eye worm)	hypothetical protein	0.1361	0.8899	0.8899
Giardia lamblia	Cathepsin B precursor	0.0557	0.3446	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0083	0.023	0.023
Onchocerca volvulus	Cathepsin F homolog	0.0486	0.2959	0.3228
Brugia malayi	cathepsin F-like cysteine proteinase	0.0125	0.0512	0.0512
Brugia malayi	Papain family cysteine protease containing protein	0.0125	0.0512	0.0512
Echinococcus multilocularis	adam 17 protease	0.078	0.4958	0.4958
Trypanosoma cruzi	cysteine peptidase, putative	0.0271	0.1504	0.1504
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Toxoplasma gondii	cathepsin CPL	0.0486	0.2959	0.8587
Brugia malayi	EGF-like domain containing protein	0.044	0.2648	0.2648
Echinococcus granulosus	protein jagged 1	0.044	0.2648	0.2648
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0271	0.1504	0.1393
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Leishmania major	cathepsin L-like protease	0.0486	0.2959	0.5289
Schistosoma mansoni	hypothetical protein	0.044	0.2648	0.2552
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0271	0.1504	0.4054
Plasmodium falciparum	serine repeat antigen 2	0.0125	0.0512	0.1729
Giardia lamblia	Cathepsin B precursor	0.0557	0.3446	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0125	0.0515	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0113	0.043	0.8342
Plasmodium vivax	serine-repeat antigen (SERA), putative	0.0125	0.0512	0.1729
Brugia malayi	Cathepsin L-like precursor	0.0486	0.2959	0.2959
Plasmodium falciparum	serine repeat antigen 7	0.0125	0.0512	0.1729
Brugia malayi	Calcium binding EGF domain containing protein	0.044	0.2648	0.2648
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0125	0.0512	0.1729
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1523	1	1
Schistosoma mansoni	notch	0.044	0.2648	0.2552
Schistosoma mansoni	cathepsin S (C01 family)	0.0125	0.0512	0.0388
Onchocerca volvulus		0.044	0.2648	0.2872
Schistosoma mansoni	slit	0.044	0.2648	0.2552
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0151	0.0689	0.0689
Echinococcus granulosus	neurogenic locus notch protein	0.044	0.2648	0.2648

Activities

Activity type	Activity value	Assay description	Source	Reference
F (ADMET)	= 24 %	Oral bioavailability in dog	ChEMBL.	14643313
IC50 (binding)	= 1 nM	In vitro binding affinity against porcine TACE	ChEMBL.	14643313
IC50 (binding)	= 1 nM	In vitro binding affinity against porcine TACE	ChEMBL.	14643313
IC50 (functional)	= 0.12 uM	In vitro inhibition of TNF-alpha production was determined by using LPS-stimulated human whole blood assay (WBA)	ChEMBL.	14643313
IC50 (functional)	= 0.12 uM	In vitro inhibition of TNF-alpha production was determined by using LPS-stimulated human whole blood assay (WBA)	ChEMBL.	14643313
Ki (binding)	> 2128 nM	Inhibitory activity against matrix metalloproteinase-9 (MMP-9)	ChEMBL.	14643313
Ki (binding)	> 2128 nM	Inhibitory activity against matrix metalloproteinase-9 (MMP-9)	ChEMBL.	14643313
Ki (binding)	> 3333 nM	Inhibitory activity against matrix metalloproteinase-2 (MMP-2)	ChEMBL.	14643313
Ki (binding)	> 3333 nM	Inhibitory activity against matrix metalloproteinase-2 (MMP-2)	ChEMBL.	14643313
Ki (binding)	> 4949 nM	Inhibitory activity of the compound against matrix metalloproteinase-1(MMP-1)	ChEMBL.	14643313
Ki (binding)	> 4949 nM	Inhibitory activity of the compound against matrix metalloproteinase-1(MMP-1)	ChEMBL.	14643313
Papp (functional)	= 2.2 10e-6 cm s-1	Caco-2 permeability of the compound was determined	ChEMBL.	14643313
Papp (functional)	= 2.2 10e-6 cm s-1	Caco-2 permeability of the compound was determined	ChEMBL.	14643313
Solubility	> 10 mg ml-1	Solubility of the compound was determined	ChEMBL.	14643313

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14643313

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL341380

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 234351