TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.362 | Formula: C14H11N9S
H donors: 1 H acceptors: 6 LogP: 0.64 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1sc2c(c1)[nH]nc2
InChi: 1S/C14H11N9S/c1-22-6-8(3-17-22)11-4-15-13-14(18-11)23(21-20-13)7-9-2-10-12(24-9)5-16-19-10/h2-6H,7H2,1H3,(H,16,19)
InChiKey: LHOBRKZKLMMCMG-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	MET proto-oncogene, receptor tyrosine kinase	Starlite/ChEMBL	References

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
Schistosoma mansoni	hypothetical protein	0.0012	0.0081	0.0095
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0501	0.0501
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.154	0.1822
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0014	0.0147	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.6784	0.6756
Brugia malayi	hypothetical protein	0.0159	0.6164	0.6164
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0225	0.8925	0.8925
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0014	0.0147	0.5
Echinococcus granulosus	single minded 2	0.0035	0.1029	0.3471
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0012	0.0086	0.0291
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0014	0.0147	0.1472
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0014	0.0147	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Onchocerca volvulus		0.023	0.9137	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	1	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0781	0.2633
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.7976	0.7976
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0014	0.0147	0.5
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0012	0.0086	0.0086
Trichomonas vaginalis	set domain proteins, putative	0.023	0.9137	0.913
Echinococcus multilocularis		0.0014	0.0147	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0781	0.0781
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0014	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2873	0.2873
Onchocerca volvulus		0.0064	0.2238	0.2377
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Schistosoma mansoni	plexin	0.0021	0.0443	0.0524
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0082	0.2966	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0014	0.0147	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Schistosoma mansoni	jun-related protein	0.0066	0.2331	0.2758
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0781	0.0924
Brugia malayi	Plexin repeat family protein	0.0021	0.0443	0.0443
Echinococcus granulosus	jun protein	0.0082	0.2966	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0146	0.5653	0.5653
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0014	0.0147	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0501	0.0501
Brugia malayi	cytochrome P450	0.0014	0.0147	0.0147
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0014	0.0147	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0501	0.0501
Schistosoma mansoni	hypothetical protein	0.0066	0.2331	0.2758
Schistosoma mansoni	plexin	0.0012	0.0081	0.0095
Loa Loa (eye worm)	CYP4Cod1	0.0022	0.0501	0.0501
Brugia malayi	Pre-SET motif family protein	0.0029	0.0781	0.0781
Loa Loa (eye worm)	cytochrome P450	0.0014	0.0147	0.0147
Brugia malayi	bZIP transcription factor family protein	0.0082	0.2966	0.2966
Mycobacterium leprae	Conserved hypothetical protein	0.0014	0.0147	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0014	0.0147	0.5
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0012	0.0086	0.0291
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0781	0.2633
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0781	0.2633
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0918	0.0918
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0014	0.0147	0.1472
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0781	0.0924
Loa Loa (eye worm)	hypothetical protein	0.006	0.2075	0.2075
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0781	0.0924
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Brugia malayi	hypothetical protein	0.0064	0.2238	0.2238
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0781	0.0924
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0781	1
Schistosoma mansoni	gabp alpha	0.007	0.2499	0.2957
Echinococcus multilocularis	GA binding protein alpha chain	0.007	0.2499	0.8427
Onchocerca volvulus	Glucosylceramidase homolog	0.0165	0.6416	0.6993
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Onchocerca volvulus		0.0029	0.0781	0.0767
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Echinococcus multilocularis	plexin a4	0.0025	0.0601	0.2027
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.007	0.2499	0.2499
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0014	0.0147	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0022	0.0501	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0014	0.0147	0.5
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.1029	0.3471
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0014	0.0147	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.6784	0.6756
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	1	1
Leishmania major	cytochrome p450-like protein	0.0014	0.0147	0.1472
Schistosoma mansoni	single-minded	0.0047	0.154	0.1822
Echinococcus granulosus	plexin a4	0.0025	0.0601	0.2027
Onchocerca volvulus		0.0035	0.1029	0.1042
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0.0501	1
Echinococcus multilocularis	jun protein	0.0082	0.2966	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0014	0.0147	0.1472
Loa Loa (eye worm)	plexin A	0.0025	0.0601	0.0601
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.1029	0.1029
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0014	0.0147	0.1472
Brugia malayi	hypoxia-induced factor 1	0.0146	0.5653	0.5653
Brugia malayi	Pre-SET motif family protein	0.0202	0.7976	0.7976
Echinococcus granulosus	cytochrome P450 2K1	0.0014	0.0147	0.0497
Brugia malayi	PAS domain containing protein	0.0047	0.154	0.154
Echinococcus granulosus	GA binding protein alpha chain	0.007	0.2499	0.8427
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0014	0.0147	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0014	0.0147	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0022	0.0501	0.401
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0737	0.2484
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0012	0.0086	0.0291
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0014	0.0147	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0918	0.0918
Brugia malayi	plexin A	0.0025	0.0601	0.0601
Trichomonas vaginalis	glucosylceramidase, putative	0.0165	0.6416	0.6384
Loa Loa (eye worm)	fli-1 protein	0.0214	0.845	0.845
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0014	0.0147	0.5
Mycobacterium leprae	putative cytochrome p450	0.0014	0.0147	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0081	0.0081
Schistosoma mansoni	hypothetical protein	0.0014	0.0147	0.0174
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0082	0.2966	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.0781	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0.0501	1
Schistosoma mansoni	ets-related	0.0214	0.845	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0014	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0443	0.0443
Leishmania major	cytochrome p450-like protein	0.0014	0.0147	0.1472
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0501	0.0501
Brugia malayi	Ets-domain containing protein	0.007	0.2499	0.2499
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0014	0.0147	0.5
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0012	0.0086	0.5
Brugia malayi	Fli-1 protein	0.0214	0.845	0.845
Schistosoma mansoni	cytochrome P450	0.0014	0.0147	0.0174
Brugia malayi	follicle stimulating hormone receptor	0.0225	0.8925	0.8925
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0086	0.0086
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0014	0.0147	0.5
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0147	0.0147
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.1029	1
Onchocerca volvulus		0.0021	0.0443	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0159	0.6164	0.6164
Leishmania major	cytochrome p450-like protein	0.0022	0.0501	1
Brugia malayi	Ets-domain containing protein	0.007	0.2499	0.2499
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0014	0.0147	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.0012	0.0086	0.0291

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.006 uM	Inhibition of c-Met (unknown origin) using Poly E4Y substrate and ATP incubated for 45 mins by fluorescence polarization assay	ChEMBL.	25148209
IC50 (binding)	= 0.019 uM	Inhibition of c-Met autophosphorylation in human NCI-H441 cells for 1 hr by ELISA	ChEMBL.	25148209
IC50 (functional)	= 0.178 uM	Antiproliferative activity against human NCI-H441 cells assessed as HGF-induced proliferation after 72 hrs by MTT assay	ChEMBL.	25148209
Stabilty (ADMET)	= 19.4 %	Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM after 30 mins	ChEMBL.	25148209

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25148209

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: CHEMBL3334541

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 930245