TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.966 | Formula: C22H16ClN3S2
H donors: 0 H acceptors: 1 LogP: 6.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1cccs1)c1scc(n1)c1ccccc1
InChi: 1S/C22H16ClN3S2/c23-17-10-8-16(9-11-17)18-13-20(21-7-4-12-27-21)26(25-18)22-24-19(14-28-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2
InChiKey: FCXONIMMFQRRES-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
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0146	0.154	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Schistosoma mansoni	acetylcholinesterase	0.0146	0.154	0.154
Echinococcus granulosus	neuroligin	0.0146	0.154	0.154
Echinococcus multilocularis	carboxylesterase 5A	0.0865	1	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Loa Loa (eye worm)	hypothetical protein	0.0865	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0146	0.154	0.154
Echinococcus granulosus	acetylcholinesterase	0.0865	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0146	0.154	0.154
Loa Loa (eye worm)	carboxylesterase	0.0865	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0146	0.154	0.154
Schistosoma mansoni	BC026374 protein (S09 family)	0.0146	0.154	0.154
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0146	0.154	0.154
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0015	0	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0865	1	1
Onchocerca volvulus		0.0146	0.154	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0865	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0146	0.154	0.154
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0146	0.154	0.154
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0146	0.154	0.154
Echinococcus granulosus	acetylcholinesterase	0.0865	1	1
Onchocerca volvulus		0.0146	0.154	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0146	0.154	0.154
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0146	0.154	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0015	0	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0	0.5
Onchocerca volvulus		0.0146	0.154	0.5
Brugia malayi	Carboxylesterase family protein	0.0146	0.154	0.154
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0865	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0865	1	1
Brugia malayi	Carboxylesterase family protein	0.0146	0.154	0.154
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0865	1	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0146	0.154	0.154
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Brugia malayi	Carboxylesterase family protein	0.0146	0.154	0.154
Onchocerca volvulus		0.0146	0.154	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0146	0.154	0.154
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0146	0.154	0.154
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0146	0.154	1
Echinococcus granulosus	BC026374 protein S09 family	0.0146	0.154	0.154
Mycobacterium ulcerans	carboxylesterase, LipT	0.0146	0.154	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0	0.5
Schistosoma mansoni	gliotactin	0.0146	0.154	0.154
Echinococcus multilocularis	neuroligin	0.0146	0.154	0.154
Onchocerca volvulus		0.0146	0.154	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Brugia malayi	Carboxylesterase family protein	0.0865	1	1
Brugia malayi	hypothetical protein	0.0146	0.154	0.154
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Echinococcus granulosus	carboxylesterase 5A	0.0865	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0146	0.154	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0146	0.154	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.154	0.154
Brugia malayi	Carboxylesterase family protein	0.0146	0.154	0.154

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.19 uM	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	25496804

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25496804

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: CHEMBL3355896

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 942677