TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.385 | Formula: C17H15N3O2S
H donors: 1 H acceptors: 2 LogP: 3.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COc1cccc2c1nccc2)N/N=C(/c1cccs1)\C
InChi: 1S/C17H15N3O2S/c1-12(15-8-4-10-23-15)19-20-16(21)11-22-14-7-2-5-13-6-3-9-18-17(13)14/h2-10H,11H2,1H3,(H,20,21)/b19-12+
InChiKey: JJICMOXAFPZUSC-XDHOZWIPSA-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
Loa Loa (eye worm)	cysteine protease	0.0084966	0.116617	0.0825758
Brugia malayi	cathepsin B-like cysteine proteinase	0.0348421	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Echinococcus multilocularis	cysteine protease	0.0084966	0.116617	0.116617
Schistosoma mansoni	cathepsin F (C01 family)	0.0061253	0.0371055	0.0371055
Onchocerca volvulus		0.0084966	0.116617	1
Loa Loa (eye worm)	hypothetical protein	0.0084966	0.116617	0.0825758
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0061253	0.0371055	0.0371055
Brugia malayi	Papain family cysteine protease containing protein	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Schistosoma mansoni	cathepsin F (C01 family)	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0084966	0.116617	0.320087
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0084966	0.116617	0.116617
Loa Loa (eye worm)	hypothetical protein	0.0348421	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0084966	0.116617	0.320087
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Echinococcus multilocularis	cysteine protease	0.0084966	0.116617	0.116617
Onchocerca volvulus	Cathepsin F homolog	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Plasmodium vivax	vivapain-2	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061253	0.0371055	0.101846
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Loa Loa (eye worm)	ctsf protein	0.0084966	0.116617	0.0825758
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0084966	0.116617	1
Entamoeba histolytica	cysteine protease, putative	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Brugia malayi	cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0084966	0.116617	0.116617
Brugia malayi	Cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Onchocerca volvulus		0.0084966	0.116617	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Onchocerca volvulus		0.0084966	0.116617	1
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Brugia malayi	Cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Trypanosoma cruzi	cruzipain precursor, putative	0.0084966	0.116617	0.116617
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0084966	0.116617	0.0825758
Entamoeba histolytica	cysteine proteinase, putative	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Entamoeba histolytica	cysteine proteinase, putative	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0158842	0.36433	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0348421	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0084966	0.116617	0.116617
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0084966	0.116617	0.116617
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061253	0.0371055	0.0371055
Onchocerca volvulus		0.0084966	0.116617	1
Onchocerca volvulus		0.0084966	0.116617	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0084966	0.116617	1
Entamoeba histolytica	cysteine proteinase, putative	0.0061253	0.0371055	0.318182
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Loa Loa (eye worm)	fibroinase	0.0084966	0.116617	0.0825758
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Onchocerca volvulus	Cathepsin L homolog	0.0084966	0.116617	1
Loa Loa (eye worm)	cathepsin B	0.0158842	0.36433	0.339835
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Toxoplasma gondii	cathepsin B	0.0158842	0.36433	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Echinococcus multilocularis	cathepsin L cysteine protease	0.0084966	0.116617	0.116617
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0084966	0.116617	0.0825758
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0158842	0.36433	0.36433
Onchocerca volvulus		0.0084966	0.116617	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0158842	0.36433	1
Onchocerca volvulus		0.0084966	0.116617	1
Echinococcus granulosus	cathepsin l1	0.0061253	0.0371055	0.0371055
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0084966	0.116617	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Echinococcus granulosus	cathepsin b	0.0348421	1	1
Echinococcus multilocularis	cathepsin b	0.0348421	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Onchocerca volvulus	Cathepsin L homolog	0.0084966	0.116617	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158842	0.36433	0.36433
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Echinococcus multilocularis	cathepsin b	0.0348421	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0348421	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Echinococcus granulosus	cathepsin b	0.0348421	1	1
Plasmodium vivax	vivapain-2	0.0084966	0.116617	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0158842	0.36433	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061253	0.0371055	0.101846
Echinococcus granulosus	cathepsin l1	0.0084966	0.116617	0.116617

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 88 %	Cytotoxicity against human MCF7 cells assessed as cell viability up to 100 uM after 48 hrs by MTT assay	ChEMBL.	20961670
IC50 (functional)	= 0.08 uM	Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by microdilution assay	ChEMBL.	20961670
IC50 (ADMET)	> 100 uM	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	20961670

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Entamoeba histolytica		20961670

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: CHEMBL1631418

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1461648