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
Echinococcus multilocularis	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
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
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0348421	1	1
Echinococcus granulosus	cathepsin b	0.0348421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084966	0.116617	0.0825758
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
Echinococcus granulosus	cathepsin b	0.0348421	1	1
Echinococcus multilocularis	cathepsin b	0.0348421	1	1
Plasmodium vivax	vivapain-2	0.0084966	0.116617	1
Echinococcus multilocularis	cathepsin b	0.0348421	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0158842	0.36433	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061253	0.0371055	0.101846
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
Schistosoma mansoni	cathepsin F (C01 family)	0.0084966	0.116617	0.116617
Onchocerca volvulus		0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0084966	0.116617	0.0825758
Loa Loa (eye worm)	ctsf protein	0.0084966	0.116617	0.0825758
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Onchocerca volvulus		0.0084966	0.116617	1
Entamoeba histolytica	cysteine protease, putative	0.0084966	0.116617	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Brugia malayi	Cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Entamoeba histolytica	cysteine proteinase, putative	0.0061253	0.0371055	0.318182
Onchocerca volvulus	Cathepsin L homolog	0.0084966	0.116617	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0084966	0.116617	1
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
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Onchocerca volvulus		0.0084966	0.116617	1
Entamoeba histolytica	cysteine proteinase, putative	0.0084966	0.116617	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 or K-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
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0084966	0.116617	0.0825758
Schistosoma mansoni	cathepsin F (C01 family)	0.0061253	0.0371055	0.0371055
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0348421	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0084966	0.116617	0.320087
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0084966	0.116617	0.116617
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
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
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
Onchocerca volvulus		0.0084966	0.116617	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 B-like cysteine peptidase	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, 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 cruzi	cysteine peptidase C (CPC), putative	0.0158842	0.36433	0.36433
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0084966	0.116617	0.116617
Plasmodium vivax	vivapain-2	0.0084966	0.116617	1
Onchocerca volvulus		0.0084966	0.116617	1
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0084966	0.116617	1
Onchocerca volvulus		0.0084966	0.116617	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061253	0.0371055	0.101846
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
Entamoeba histolytica	cysteine proteinase, putative	0.0084966	0.116617	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0084966	0.116617	1
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Onchocerca volvulus		0.0084966	0.116617	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061253	0.0371055	0.0371055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Loa Loa (eye worm)	cathepsin B	0.0158842	0.36433	0.339835
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
Echinococcus multilocularis	cysteine protease	0.0084966	0.116617	0.116617
Echinococcus multilocularis	cysteine protease	0.0084966	0.116617	0.116617
Brugia malayi	Cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Giardia lamblia	Cathepsin B precursor	0.0158842	0.36433	0.5
Brugia malayi	Cathepsin L-like precursor	0.0084966	0.116617	0.116617
Brugia malayi	cathepsin B-like cysteine proteinase	0.0348421	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0061253	0.0371055	0.0371055
Echinococcus granulosus	cathepsin l1	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0084966	0.116617	0.320087
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0158842	0.36433	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0084966	0.116617	0.116617
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Loa Loa (eye worm)	hypothetical protein	0.0348421	1	1
Echinococcus granulosus	cathepsin l1	0.0061253	0.0371055	0.0371055
Trypanosoma cruzi	cysteine peptidase, putative	0.0084966	0.116617	0.116617
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 or K-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0084966	0.116617	0.320087
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158842	0.36433	0.36433
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0084966	0.116617	1
Brugia malayi	Papain family cysteine protease containing protein	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
Loa Loa (eye worm)	cysteine protease	0.0084966	0.116617	0.0825758
Onchocerca volvulus	Cathepsin L homolog	0.0084966	0.116617	1
Brugia malayi	cathepsin L-like precursor	0.0061253	0.0371055	0.0371055
Schistosoma mansoni	cathepsin F (C01 family)	0.0084966	0.116617	0.116617
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0084966	0.116617	0.116617
Loa Loa (eye worm)	fibroinase	0.0084966	0.116617	0.0825758

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