TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.777 | Formula: C15H10ClN3OS
H donors: 1 H acceptors: 3 LogP: 4.18 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1scc(c1)n1nc2c(c1O)cnc1c2cccc1Cl
InChi: 1S/C15H10ClN3OS/c1-8-5-9(7-21-8)19-15(20)11-6-17-14-10(13(11)18-19)3-2-4-12(14)16/h2-7,20H,1H3
InChiKey: WSFHRTCQINZMBF-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
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0233	0.1528	0.2773
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0179	0.0262
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0062	0.0233	0.0421
Schistosoma mansoni	ets-related	0.0232	0.1515	0.4215
Entamoeba histolytica	hypothetical protein	0.0043	0.0091	1
Brugia malayi	hypoxia-induced factor 1	0.018	0.1128	0.3252
Brugia malayi	hypothetical protein	0.0127	0.0727	0.2095
Brugia malayi	hypothetical protein	0.0233	0.1528	0.4402
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0135	0.0782	0.2047
Brugia malayi	Protein kinase domain containing protein	0.045	0.3164	0.9119
Echinococcus granulosus	histone lysine methyltransferase setb	0.0062	0.0233	0.0421
Entamoeba histolytica	hypothetical protein	0.0043	0.0091	1
Onchocerca volvulus		0.122	0.8983	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.0233	0.0421
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.045	0.3164	0.9119
Echinococcus granulosus	single minded 2	0.0043	0.0091	0.0001
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0255	0.1694	0.4881
Brugia malayi	bHLH-PAS transcription factor	0.0043	0.0091	0.0262
Brugia malayi	Fli-1 protein	0.0232	0.1515	0.4366
Echinococcus multilocularis	transfer RNA-Lys	0.0043	0.0091	0.0001
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.006	0.0216	0.037
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0105	0.0555	0.1374
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0135	0.0782	0.2047
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.033	0.2257	0.5488
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0179	0.0262
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.049	0.347	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0105	0.0555	0.1374
Brugia malayi	Melibiase family protein	0.007	0.0292	0.0841
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0105	0.0555	0.1374
Echinococcus granulosus	geminin	0.0203	0.1299	0.3577
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0105	0.0555	0.1374
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.033	0.2257	0.6411
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0179	0.0262
Schistosoma mansoni	hypothetical protein	0.0053	0.0164	0.0217
Echinococcus granulosus	GA binding protein alpha chain	0.0076	0.0341	0.0742
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0076	0.0341	0.0984
Echinococcus multilocularis	geminin	0.0203	0.1299	0.3577
Schistosoma mansoni	aryl hydrocarbon receptor	0.0058	0.0205	0.034
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0179	0.0516
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.0233	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0258	0.0743
Schistosoma mansoni	hypothetical protein	0.0237	0.1556	0.4336
Schistosoma mansoni	single-minded	0.0058	0.0205	0.034
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Brugia malayi	hypothetical protein	0.0196	0.1243	0.3582
Echinococcus multilocularis	thymidylate synthase	0.049	0.347	1
Onchocerca volvulus		0.049	0.347	0.38
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Schistosoma mansoni	hypothetical protein	0.0203	0.1299	0.3577
Entamoeba histolytica	hypothetical protein	0.0043	0.0091	1
Brugia malayi	Pre-SET motif family protein	0.0432	0.3027	0.8724
Onchocerca volvulus		0.0062	0.0233	0.016
Echinococcus multilocularis	GA binding protein alpha chain	0.0076	0.0341	0.0742
Loa Loa (eye worm)	hypothetical protein	0.007	0.0292	0.0841
Onchocerca volvulus		0.0492	0.3478	0.3809
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.049	0.347	1
Schistosoma mansoni	gabp alpha	0.0076	0.0341	0.0742
Brugia malayi	Ets-domain containing protein	0.0076	0.0341	0.0984
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0179	0.0262
Brugia malayi	hypothetical protein	0.0043	0.0091	0.0261
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.0135	0.0782	0.1697
Loa Loa (eye worm)	fli-1 protein	0.0232	0.1515	0.4366
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0105	0.0555	0.1374
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.033	0.2257	0.6411
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.033	0.2257	0.6254
Brugia malayi	Pre-SET motif family protein	0.0062	0.0233	0.0671
Trichomonas vaginalis	conserved hypothetical protein	0.0233	0.1528	0.3879
Mycobacterium ulcerans	thymidylate synthase	0.049	0.347	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.049	0.347	1
Schistosoma mansoni	hypothetical protein	0.0203	0.1299	0.3577
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Trypanosoma brucei	RNA helicase, putative	0.0237	0.1556	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0196	0.1243	0.3582
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.033	0.2257	0.6411
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0105	0.0555	0.1374
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0062	0.0233	0.0421
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0062	0.0233	0.0421
Toxoplasma gondii	melibiase subfamily protein	0.0105	0.0555	0.0995
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0135	0.0782	0.2254
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0179	0.0516
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0179	0.0262
Loa Loa (eye worm)	hypoxia-induced factor 1	0.018	0.1128	0.3252
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0179	0.0262
Brugia malayi	Ets-domain containing protein	0.0076	0.0341	0.0984
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0233	0.0671
Brugia malayi	follicle stimulating hormone receptor	0.0255	0.1694	0.4881
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0179	0.0262
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.033	0.2257	0.5
Echinococcus granulosus	thymidylate synthase	0.049	0.347	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0432	0.3027	0.8724
Entamoeba histolytica	hypothetical protein	0.0043	0.0091	1
Loa Loa (eye worm)	thymidylate synthase	0.049	0.347	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.007	0.0292	0.0595
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.033	0.2257	0.3757
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0135	0.0782	0.2254
Loa Loa (eye worm)	hypothetical protein	0.0332	0.2272	0.6547
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.0135	0.0782	0.2046
Toxoplasma gondii	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase	0.0135	0.0782	0.1697
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0135	0.0782	0.2047
Brugia malayi	PAS domain containing protein	0.0058	0.0205	0.0592
Brugia malayi	thymidylate synthase	0.049	0.347	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.007	0.0292	0.0595
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0062	0.0233	0.0421
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.049	0.347	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0105	0.0555	0.1374
Trichomonas vaginalis	set domain proteins, putative	0.0492	0.3478	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 7.7 mg kg-1	Inverse agonist activity of orally administered compound against a subcutaneous dose of 90 mg/kg of PTZ-induced convulsions in mice	ChEMBL.	2842502
ED50 (functional)	= 13.49 mg kg-1	Inverse agonist activity of orally administered compound against a subcutaneous dose of 75 mg/kg of PTZ-induced convulsions in mice	ChEMBL.	2842502
Ki (binding)	= 0.63 nM	Binding affinity against benzodiazepine (BZ) receptor by displacing [3H]-diazepam in cerebral cortex of Wistar rats	ChEMBL.	2842502

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: 172902

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 71625