TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.929 | Formula: C22H27ClN4O
H donors: 0 H acceptors: 2 LogP: 5.64 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(n1c(CC)nc2c1nccc2c1ccc(cc1Cl)/C(=N\OC)/C)C
InChi: 1S/C22H27ClN4O/c1-6-8-14(3)27-20(7-2)25-21-18(11-12-24-22(21)27)17-10-9-16(13-19(17)23)15(4)26-28-5/h9-14H,6-8H2,1-5H3/b26-15-
InChiKey: XFOMXNHDAXGOKI-YSMPRRRNSA-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
Rattus norvegicus	Corticotropin releasing factor receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Corticotropin releasing factor receptor	411 aa	388 aa	31.2 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	Corticotropin releasing factor receptor	411 aa	400 aa	25.8 %
Loa Loa (eye worm)	hypothetical protein	Corticotropin releasing factor receptor	411 aa	394 aa	29.4 %
Onchocerca volvulus	Pseudouridine-5 prime-monophosphatase homolog	Corticotropin releasing factor receptor	411 aa	402 aa	27.6 %
Loa Loa (eye worm)	hypothetical protein	Corticotropin releasing factor receptor	411 aa	330 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calpain family protein 1	0.0572	0.2943	0.2943
Loa Loa (eye worm)	hypothetical protein	0.1787	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.014	0.0437	0.0437
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Onchocerca volvulus		0.0075	0.0061	0.0252
Echinococcus granulosus	geminin	0.0166	0.0587	0.0569
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1787	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0068	0.0019	0.0063
Schistosoma mansoni	calpain-7 (C02 family)	0.0216	0.0876	0.0876
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Loa Loa (eye worm)	fibroinase	0.0075	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.014	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0572	0.2943	0.2943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Onchocerca volvulus		0.0356	0.1691	1
Trypanosoma brucei	calpain-like protein, putative	0.0216	0.0876	0.2859
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Echinococcus granulosus	cathepsin l1	0.0075	0.0061	0.0042
Echinococcus multilocularis	geminin	0.0166	0.0587	0.0529
Schistosoma mansoni	cathepsin F (C01 family)	0.0068	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0507	0.2567	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0061	0.0061
Echinococcus granulosus	calpain A	0.0611	0.3172	0.3159
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0019	0.0019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0061	0.0061
Brugia malayi	Cathepsin L-like precursor	0.0068	0.0019	0.0019
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.0876
Leishmania major	kinesin, putative	0.0151	0.0499	0.163
Brugia malayi	Calcitonin receptor-like protein seb-1	0.014	0.0437	0.0437
Schistosoma mansoni	hypothetical protein	0.0166	0.0587	0.0587
Giardia lamblia	Cathepsin B precursor	0.0592	0.3063	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0061	0.0061
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Onchocerca volvulus		0.0075	0.0061	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Loa Loa (eye worm)	ctsf protein	0.0075	0.0061	0.0061
Echinococcus multilocularis	calpain A	0.0611	0.3172	0.313
Echinococcus granulosus	calpain 5	0.0216	0.0876	0.0858
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0611	0.3172	0.3159
Trypanosoma brucei	centrin-3	0.0093	0.0161	0.0526
Plasmodium vivax	calpain, putative	0.0216	0.0876	1
Trypanosoma cruzi	centrin-3	0.0093	0.0161	0.0161
Loa Loa (eye worm)	cathepsin B	0.0592	0.3063	0.3063
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Echinococcus granulosus	calpain 7 C02 family	0.0216	0.0876	0.0858
Entamoeba histolytica	cysteine protease, putative	0.0075	0.0061	0.1228
Echinococcus multilocularis	calpain 7 (C02 family)	0.0216	0.0876	0.082
Echinococcus granulosus	calpain	0.0216	0.0876	0.0858
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Trypanosoma brucei	antigen, putative	0.0216	0.0876	0.2859
Echinococcus multilocularis	programmed cell death protein	0.0093	0.0161	0.01
Echinococcus granulosus	cathepsin b	0.1787	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.0061	0.0061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0592	0.3063	0.3063
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0592	0.3063	1
Toxoplasma gondii	cathepsin B	0.0592	0.3063	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.2859
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0075	0.0061	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.0019	0.0019
Brugia malayi	latrophilin 2 splice variant baaae	0.0096	0.018	0.018
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0592	0.3063	1
Brugia malayi	calpain family protein 1	0.0572	0.2943	0.2943
Trypanosoma brucei	kinesin, putative	0.0151	0.0499	0.163
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Echinococcus multilocularis	cathepsin b	0.1787	1	1
Schistosoma mansoni	calpain-7 (C02 family)	0.0216	0.0876	0.0876
Trichomonas vaginalis	calcium binding protein, putative	0.0093	0.0161	0.0526
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1787	1	1
Brugia malayi	Cathepsin L-like precursor	0.0068	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0356	0.1691	0.1691
Brugia malayi	calpain 7	0.0216	0.0876	0.0876
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0611	0.3172	0.313
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.2859
Entamoeba histolytica	protein kinase, putative	0.0151	0.0499	1
Onchocerca volvulus		0.0075	0.0061	0.0252
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.0876
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.0876
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0068	0.0019	0.0019
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0075	0.0061	0.0061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Toxoplasma gondii	cathepsin CPL	0.0075	0.0061	0.02
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.2859
Loa Loa (eye worm)	calpain 5	0.0151	0.0499	0.0499
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0592	0.3063	0.3063
Trichomonas vaginalis	calmodulin, putative	0.0093	0.0161	0.0526
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0075	0.0061	1
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0151	0.0499	1
Echinococcus granulosus	programmed cell death protein	0.0093	0.0161	0.0142
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.0876
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0061	0.0061
Onchocerca volvulus		0.0075	0.0061	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0421	0.2068	0.2068
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0611	0.3172	0.3172
Trypanosoma cruzi	kinesin, putative	0.0151	0.0499	0.0499
Onchocerca volvulus		0.0075	0.0061	0.0252
Loa Loa (eye worm)	cysteine protease	0.0075	0.0061	0.0061
Echinococcus multilocularis	cathepsin b	0.1787	1	1
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.0876
Leishmania major	cysteine peptidase A (CPA)	0.0075	0.0061	0.02
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Echinococcus multilocularis	programmed cell death protein	0.0093	0.0161	0.01
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1787	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.0061	0.1228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.2859
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.0061	0.0061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0068	0.0019	0.0063
Onchocerca volvulus	Cathepsin F homolog	0.0075	0.0061	0.0252
Brugia malayi	cathepsin L-like precursor	0.0068	0.0019	0.0019
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0611	0.3172	0.3172
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0075	0.0061	0.0042
Trypanosoma brucei	calpain-like protein, putative	0.0216	0.0876	0.2859
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Schistosoma mansoni	calpain C (C02 family)	0.0216	0.0876	0.0876
Trypanosoma brucei	calpain-like protein, putative	0.0216	0.0876	0.2859
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.014	0.0437	0.0437
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1787	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1787	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.0061	0.0061
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0075	0.0061	0.0042
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Giardia lamblia	Cathepsin B precursor	0.0592	0.3063	0.5
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.0876
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Onchocerca volvulus		0.0075	0.0061	0.0252
Giardia lamblia	Cathepsin B precursor	0.0592	0.3063	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0421	0.2068	0.2068
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0216	0.0876	0.0876
Echinococcus multilocularis	calpain 5	0.0216	0.0876	0.082
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Loa Loa (eye worm)	calpain	0.0216	0.0876	0.0876
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0075	0.0061	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0592	0.3063	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0019	0.0019
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.0061	0.1228
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Schistosoma mansoni	hypothetical protein	0.0096	0.018	0.018
Echinococcus multilocularis	calpain	0.0216	0.0876	0.082
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.0061	0.0061
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.0876
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.0061	0.02
Schistosoma mansoni	hypothetical protein	0.0166	0.0587	0.0587
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.0061	0.02
Onchocerca volvulus		0.0075	0.0061	0.0252
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0216	0.0876	0.0876
Trypanosoma cruzi	centrin, putative	0.0093	0.0161	0.0161
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0061	0.0061
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.0061	0.0252
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Schistosoma mansoni	calpain (C02 family)	0.0216	0.0876	0.0876
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0096	0.018	0.018
Entamoeba histolytica	grainin 2	0.0093	0.0161	0.3225
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0572	0.2943	0.2943
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Echinococcus granulosus	cathepsin b	0.1787	1	1
Echinococcus multilocularis	hypothetical protein	0.0216	0.0876	0.082
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.0061	0.0252
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Entamoeba histolytica	cysteine proteinase, putative	0.0068	0.0019	0.0386
Loa Loa (eye worm)	calpain family protein 1	0.0572	0.2943	0.2943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.0876
Leishmania major	cathepsin L-like protease	0.0075	0.0061	0.02
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0061	0.02
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0216	0.0876	0.0876
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0216	0.0876	0.2859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trypanosoma cruzi	kinesin, putative	0.0151	0.0499	0.0499
Brugia malayi	calpain 5	0.0151	0.0499	0.0499
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0061	0.02
Trypanosoma brucei	caltractin, putative	0.0093	0.0161	0.0526
Trypanosoma brucei	calpain-like protein, putative	0.0216	0.0876	0.2859
Echinococcus multilocularis	calpain family protein 1, d	0.0421	0.2068	0.2019
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0061	0.0061
Trypanosoma cruzi	centrin, putative	0.0093	0.0161	0.0161
Echinococcus granulosus	calpain A	0.0216	0.0876	0.0858
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0061	0.0061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0061	0.02

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 nM	In vitro binding affinity to the CRF receptor in rat cortical homogenates	ChEMBL.	12467631
Ki (binding)	= 2.3 nM	In vitro binding affinity to the CRF receptor in rat cortical homogenates	ChEMBL.	12467631

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 28979