TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 650.814 | Formula: C40H42N8O
H donors: 2 H acceptors: 2 LogP: 7.41 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: N=C(c1ccc2c(c1)nc([nH]2)c1ccc(cc1)Oc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C(=N)N1CCCCCC1)N1CCCCCC1
InChi: 1S/C40H42N8O/c41-37(47-21-5-1-2-6-22-47)29-13-19-33-35(25-29)45-39(43-33)27-9-15-31(16-10-27)49-32-17-11-28(12-18-32)40-44-34-20-14-30(26-36(34)46-40)38(42)48-23-7-3-4-8-24-48/h9-20,25-26,41-42H,1-8,21-24H2,(H,43,45)(H,44,46)
InChiKey: UXPRWFZEHJRIAY-UHFFFAOYSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trypanosoma cruzi	cysteine proteinase, putative	0.1079	0.2055	0.2055
Entamoeba histolytica	cysteine protease, putative	0.2005	0.5069	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0632	0.0599	0.0599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Plasmodium vivax	vivapain-2	0.2005	0.5069	1
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.0457	0.0031	0.0031
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2005	0.5069	0.5069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1374	0.3014	0.3014
Plasmodium vivax	unspecified product	0.0632	0.0599	0.1181
Onchocerca volvulus		0.1374	0.3014	0.5946
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Schistosoma mansoni	voltage-gated potassium channel	0.0575	0.0415	0.0415
Schistosoma mansoni	cathepsin F (C01 family)	0.2005	0.5069	0.5069
Echinococcus multilocularis	cathepsin b	0.3521	1	1
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Brugia malayi	Cathepsin L-like precursor	0.1374	0.3014	0.3014
Echinococcus granulosus	cathepsin L	0.1079	0.2055	0.2055
Loa Loa (eye worm)	hypothetical protein	0.0632	0.0599	0.0599
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3521	1	1
Onchocerca volvulus		0.2005	0.5069	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.1079	0.2055	0.4054
Loa Loa (eye worm)	fibroinase	0.2005	0.5069	0.5069
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.0632	0.0599	0.0599
Echinococcus granulosus	cysteine protease	0.1079	0.2055	0.2055
Onchocerca volvulus		0.2005	0.5069	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0527	0.0257	0.0257
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1079	0.2055	0.2055
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Onchocerca volvulus	Cathepsin F homolog	0.2005	0.5069	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1374	0.3014	0.3014
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3521	1	1
Plasmodium vivax	vivapain-3	0.1079	0.2055	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.2005	0.5069	1
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.3521	1	1
Toxoplasma gondii	cathepsin CPL	0.2005	0.5069	1
Loa Loa (eye worm)	ctsf protein	0.2005	0.5069	0.5069
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.1374	0.3014	0.3014
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Entamoeba histolytica	cysteine proteinase, putative	0.1079	0.2055	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1079	0.2055	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.1079	0.2055	0.2055
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1079	0.2055	0.2055
Onchocerca volvulus		0.2005	0.5069	1
Brugia malayi	Papain family cysteine protease containing protein	0.1079	0.2055	0.2055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0632	0.0599	0.0599
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Echinococcus multilocularis	cysteine protease	0.2005	0.5069	0.5069
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2005	0.5069	0.5069
Toxoplasma gondii	cathepsin B	0.1398	0.3093	0.6101
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.3521	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Onchocerca volvulus		0.2005	0.5069	1
Echinococcus multilocularis	cysteine protease	0.2005	0.5069	0.5069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Brugia malayi	Papain family cysteine protease containing protein	0.1079	0.2055	0.2055
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2005	0.5069	0.5069
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0527	0.0257	0.0257
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Echinococcus granulosus	cathepsin l1	0.2005	0.5069	0.5069
Trypanosoma cruzi	cysteine protease, putative	0.1079	0.2055	0.2055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Giardia lamblia	Cathepsin B precursor	0.1398	0.3093	1
Onchocerca volvulus	Cathepsin L homolog	0.2005	0.5069	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2005	0.5069	0.5069
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0632	0.0599	0.0599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.1374	0.3014	0.3014
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0527	0.0257	0.0257
Echinococcus granulosus	cathepsin b	0.3521	1	1
Echinococcus multilocularis	cathepsin b	0.3521	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2005	0.5069	0.5069
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Giardia lamblia	Cathepsin B precursor	0.1398	0.3093	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2005	0.5069	0.5069
Schistosoma mansoni	cathepsin F (C01 family)	0.2005	0.5069	0.5069
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0492	0.0145	0.0285
Schistosoma mansoni	cathepsin s	0.0632	0.0599	0.0599
Onchocerca volvulus		0.2005	0.5069	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2005	0.5069	0.5069
Plasmodium vivax	unspecified product	0.1079	0.2055	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1079	0.2055	0.2055
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1079	0.2055	0.2055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1398	0.3093	0.3093
Entamoeba histolytica	cysteine proteinase, putative	0.2005	0.5069	1
Entamoeba histolytica	cysteine proteinase, putative	0.1374	0.3014	0.5946
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Entamoeba histolytica	cysteine proteinase, putative	0.1079	0.2055	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.3521	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1079	0.2055	0.2055
Schistosoma mansoni	cathepsin F (C01 family)	0.1374	0.3014	0.3014
Leishmania major	cysteine peptidase A (CPA)	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0632	0.0599	0.0599
Onchocerca volvulus		0.2005	0.5069	1
Echinococcus granulosus	cathepsin b	0.3521	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2005	0.5069	0.5069
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.2005	0.5069	0.5069
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Loa Loa (eye worm)	hypothetical protein	0.1374	0.3014	0.3014
Loa Loa (eye worm)	cysteine protease	0.2005	0.5069	0.5069
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.3521	1	1
Plasmodium vivax	vivapain-1	0.1079	0.2055	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2005	0.5069	0.5069
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2005	0.5069	1
Loa Loa (eye worm)	hypothetical protein	0.2005	0.5069	0.5069
Entamoeba histolytica	cysteine proteinase, putative	0.1079	0.2055	0.4054
Entamoeba histolytica	cysteine proteinase 1, putative	0.1079	0.2055	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1398	0.3093	0.6101
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2005	0.5069	0.5069
Schistosoma mansoni	voltage-gated potassium channel	0.0575	0.0415	0.0415
Brugia malayi	Cathepsin L-like precursor	0.0632	0.0599	0.0599
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Loa Loa (eye worm)	cathepsin B	0.1398	0.3093	0.3093
Brugia malayi	Papain family cysteine protease containing protein	0.2005	0.5069	0.5069
Brugia malayi	cathepsin L-like precursor	0.1374	0.3014	0.3014
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Onchocerca volvulus		0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2005	0.5069	1
Entamoeba histolytica	cysteine proteinase, putative	0.1079	0.2055	0.4054
Plasmodium vivax	vivapain-2	0.2005	0.5069	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2005	0.5069	0.5069
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2005	0.5069	1
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0632	0.0599	0.0599
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1398	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Entamoeba histolytica	cysteine proteinase 2	0.1079	0.2055	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1374	0.3014	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1079	0.2055	0.4054
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Leishmania major	cathepsin L-like protease	0.2005	0.5069	1
Giardia lamblia	Cathepsin B precursor	0.1398	0.3093	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2005	0.5069	0.5069
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.1079	0.2055	0.2055
Echinococcus multilocularis	cathepsin L	0.1079	0.2055	0.2055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2005	0.5069	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1374	0.3014	0.5946
Brugia malayi	Cathepsin L-like precursor	0.1374	0.3014	0.3014
Brugia malayi	Cathepsin L-like precursor	0.2005	0.5069	0.5069
Onchocerca volvulus	Cathepsin L homolog	0.2005	0.5069	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0527	0.0257	0.0257
Echinococcus granulosus	cathepsin l1	0.1374	0.3014	0.3014
Loa Loa (eye worm)	hypothetical protein	0.0632	0.0599	0.0599
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1398	0.3093	0.3443
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0492	0.0145	0.0285
Entamoeba histolytica	cysteine protease, putative	0.1079	0.2055	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 8 ug ml-1	Antifungal activity against Candida albicans ATCC 90028	ChEMBL.	19589676

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

ChEMBL: CHEMBL555482

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1047070