TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 196.248 | Formula: C13H12N2
H donors: 1 H acceptors: 1 LogP: 2.83 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc[nH]c2c1nc1c2cccc1
InChi: 1S/C13H12N2/c1-2-9-7-8-14-13-10-5-3-4-6-11(10)15-12(9)13/h3-8,14H,2H2,1H3
InChiKey: WAZGPMVTYAZPIV-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
Brugia malayi	Animal haem peroxidase family protein	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	animal heme peroxidase	0.00295937	0.00310378	0.00310378
Onchocerca volvulus	Peroxidasin homolog	0.00295937	0.00310378	0.020933
Echinococcus granulosus	dual specificity mitogen activated protein	0.0389022	0.135808	0.135808
Echinococcus granulosus	insulin receptor	0.087366	0.314742	0.314742
Echinococcus multilocularis	dihydrofolate reductase	0.0798742	0.287081	0.287081
Loa Loa (eye worm)	blistered cuticle protein 3	0.00295937	0.00310378	0.00310378
Onchocerca volvulus		0.00351496	0.00515509	0.0347677
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0197724	0.0651792	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.00247567	0.00131795	0.00131795
Echinococcus multilocularis	tyrosine protein kinase Blk	0.00495431	0.0104693	0.0104693
Loa Loa (eye worm)	animal heme peroxidase	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.00531127	0.0117873	0.0117873
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Onchocerca volvulus		0.042278	0.148272	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0389022	0.135808	0.135808
Brugia malayi	hypothetical protein	0.0201128	0.0664362	0.0664362
Trichomonas vaginalis	STE family protein kinase	0.0389022	0.135808	1
Echinococcus granulosus	tyrosine protein kinase HCK	0.00458826	0.00911783	0.00911783
Chlamydia trachomatis	dihydrofolate reductase	0.0798742	0.287081	0.5
Entamoeba histolytica	protein kinase, putative	0.00458826	0.00911783	1
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0197724	0.0651792	0.203319
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0389022	0.135808	0.339358
Echinococcus granulosus	c src tyrosine kinase	0.00247567	0.00131795	0.00131795
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0754801	0.270858	1
Schistosoma mansoni	tyrosine kinase	0.00247567	0.00131795	0.00131795
Schistosoma mansoni	tyrosine kinase	0.145006	0.527553	0.527553
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase HCK	0.00458826	0.00911783	0.00911783
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.042278	0.148272	0.501643
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0137012	0.0427637	0.0427637
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0389022	0.135808	0.135808
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.00247567	0.00131795	0.00131795
Echinococcus multilocularis	c src tyrosine kinase	0.00247567	0.00131795	0.00131795
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.146758	0.534024	0.534024
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.00531127	0.0117873	0.0117873
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00531127	0.0117873	0.0117873
Schistosoma mansoni	tyrosine kinase	0.272967	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0798742	0.287081	1
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Echinococcus granulosus	dihydrofolate reductase	0.0798742	0.287081	0.287081
Loa Loa (eye worm)	SRC-1	0.00531127	0.0117873	0.0117873
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0754801	0.270858	1
Trichomonas vaginalis	STE family protein kinase	0.0389022	0.135808	1
Schistosoma mansoni	tyrosine kinase	0.146758	0.534024	0.534024
Brugia malayi	thymidylate synthase	0.042278	0.148272	0.148272
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.00531127	0.0117873	0.0117873
Brugia malayi	Animal haem peroxidase family protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Brugia malayi	Peroxidasin	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	dihydrofolate reductase	0.0798742	0.287081	0.287081
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0798742	0.287081	1
Mycobacterium tuberculosis	Hypothetical protein	0.0201128	0.0664362	0.223662
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00320165	0.00399832	0.00399832
Brugia malayi	Dihydrofolate reductase	0.0798742	0.287081	0.287081
Giardia lamblia	Kinase, STE STE20	0.0389022	0.135808	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.00531127	0.0117873	0.0117873
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Onchocerca volvulus		0.00443398	0.00854819	0.057652
Schistosoma mansoni	tyrosine kinase	0.087366	0.314742	0.314742
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0754801	0.270858	0.5
Brugia malayi	Animal haem peroxidase family protein	0.00295937	0.00310378	0.00310378
Onchocerca volvulus		0.00295937	0.00310378	0.020933
Loa Loa (eye worm)	TK/INSR protein kinase	0.087366	0.314742	0.314742
Brugia malayi	Blistered cuticle protein 3	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	animal heme peroxidase	0.00295937	0.00310378	0.00310378
Onchocerca volvulus	Peroxidase homolog	0.00295937	0.00310378	0.020933
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.042278	0.148272	0.148272
Loa Loa (eye worm)	TK protein kinase	0.00495431	0.0104693	0.0104693
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Brugia malayi	protein-tyrosine kinase	0.00495431	0.0104693	0.0104693
Brugia malayi	Animal haem peroxidase family protein	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	thymidylate synthase	0.042278	0.148272	0.148272
Loa Loa (eye worm)	thymidylate synthase	0.042278	0.148272	0.148272
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	epidermal growth factor receptor	0.146758	0.534024	0.534024
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00531127	0.0117873	0.0117873
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.00531127	0.0117873	0.0117873
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0754801	0.270858	1
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0229061	0.076749	0.076749
Echinococcus multilocularis	tyrosine protein kinase Abl	0.00247567	0.00131795	0.00131795
Echinococcus granulosus	tyrosine kinase	0.00495431	0.0104693	0.0104693
Brugia malayi	dihydrofolate reductase family protein	0.0798742	0.287081	0.287081
Brugia malayi	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	epidermal growth factor receptor	0.272967	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.042278	0.148272	0.511602
Onchocerca volvulus	Peroxidasin homolog	0.00295937	0.00310378	0.020933
Onchocerca volvulus	Chorion peroxidase homolog	0.00295937	0.00310378	0.020933
Schistosoma mansoni	tyrosine kinase	0.145006	0.527553	0.527553
Trichomonas vaginalis	STE family protein kinase	0.0389022	0.135808	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.00531127	0.0117873	0.0117873
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0197724	0.0651792	0.203319
Mycobacterium ulcerans	thymidylate synthase	0.042278	0.148272	0.501643
Echinococcus granulosus	tyrosine protein kinase Blk	0.00495431	0.0104693	0.0104693
Onchocerca volvulus		0.00295937	0.00310378	0.020933
Echinococcus granulosus	tyrosine protein kinase Lyn	0.00554229	0.0126402	0.0126402
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0754801	0.270858	0.5
Brugia malayi	Protein kinase domain containing protein	0.087366	0.314742	0.314742
Brugia malayi	SRC-1	0.00531127	0.0117873	0.0117873
Echinococcus multilocularis	epidermal growth factor receptor	0.146758	0.534024	0.534024
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.00247567	0.00131795	0.00131795
Schistosoma mansoni	peroxidasin	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.00531127	0.0117873	0.0117873
Schistosoma mansoni	serine/threonine protein kinase	0.0229061	0.076749	0.076749
Schistosoma mansoni	tyrosine kinase	0.087366	0.314742	0.314742
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Onchocerca volvulus	Peroxidase homolog	0.00295937	0.00310378	0.020933
Brugia malayi	Animal haem peroxidase family protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.00531127	0.0117873	0.0117873
Schistosoma mansoni	tyrosine kinase	0.00531127	0.0117873	0.0117873
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus multilocularis		0.0844255	0.303885	0.303885
Echinococcus multilocularis	epidermal growth factor receptor	0.272967	1	1
Brugia malayi	Raf kinase	0.0221647	0.074012	0.074012
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00495431	0.0104693	0.0104693
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00320165	0.00399832	0.00399832
Loa Loa (eye worm)	TK protein kinase	0.00458826	0.00911783	0.00911783
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.087366	0.314742	0.314742
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.00443398	0.00854819	0.019984
Schistosoma mansoni	tyrosine kinase	0.00247567	0.00131795	0.00131795
Schistosoma mansoni	protein kinase	0.0389022	0.135808	0.135808
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0798742	0.287081	1
Schistosoma mansoni	dihydrofolate reductase	0.0798742	0.287081	0.287081
Echinococcus multilocularis	thymidylate synthase	0.042278	0.148272	0.148272
Brugia malayi	Tyrosine-protein kinase abl-1	0.00247567	0.00131795	0.00131795
Echinococcus multilocularis	peroxidasin	0.00295937	0.00310378	0.00310378
Schistosoma mansoni	tyrosine kinase	0.145006	0.527553	0.527553
Echinococcus granulosus	peroxidasin	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	raf kinase	0.0211534	0.070278	0.070278
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00531127	0.0117873	0.0117873
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0754801	0.270858	0.5
Schistosoma mansoni	tyrosine kinase	0.00531127	0.0117873	0.0117873
Schistosoma mansoni	tyrosine kinase	0.146758	0.534024	0.534024
Echinococcus multilocularis	insulin receptor	0.087366	0.314742	0.314742
Onchocerca volvulus		0.00295937	0.00310378	0.020933
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.087366	0.314742	0.314742
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Echinococcus granulosus	raf serine:threonine protein kinase	0.0229061	0.076749	0.076749
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Brugia malayi	Furin-like cysteine rich region family protein	0.272967	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.00495431	0.0104693	0.0104693
Onchocerca volvulus	Dual oxidase homolog	0.00295937	0.00310378	0.020933
Loa Loa (eye worm)	TK/EGFR protein kinase	0.272967	1	1
Schistosoma mansoni	peroxidasin	0.00295937	0.00310378	0.00310378
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0389022	0.135808	0.135808
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.00495431	0.0104693	0.0104693
Loa Loa (eye worm)	hypothetical protein	0.00295937	0.00310378	0.00310378
Loa Loa (eye worm)	animal heme peroxidase	0.00295937	0.00310378	0.00310378

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.2 uM	Antitrypanosomial activity against Trypanosoma cruzi amastigotes	ChEMBL.	11300877
IC50 (functional)	= 12.2 uM	Antitrypanosomial activity against Trypanosoma cruzi amastigotes	ChEMBL.	11300877
IC50 (functional)	= 21.4 uM	Antitrypanosomial activity against Trypanosoma cruzi epimastigotes	ChEMBL.	11300877
IC50 (functional)	= 21.4 uM	Antitrypanosomial activity against Trypanosoma cruzi epimastigotes	ChEMBL.	11300877
IC50 (functional)	= 44.9 uM	In vitro cytotoxicity against L6 cells	ChEMBL.	11300877
IC50 (functional)	= 50 uM	Antitrypanosomial activity against (T. cruzi) trypomastigotes (concentration of compound tested on trypomastigote motility)	ChEMBL.	11300877
IC50 (functional)	= 50 uM	Antitrypanosomial activity against (T. cruzi) trypomastigotes (concentration of compound tested on trypomastigote motility)	ChEMBL.	11300877
IC50 (functional)	= 66.8 uM	Antiplasmodial activity against chloroquine-resistant K1 strain of Plasmodium falciparum	ChEMBL.	11300877
IC50 (functional)	= 66.8 uM	Antiplasmodial activity against chloroquine-resistant K1 strain of Plasmodium falciparum	ChEMBL.	11300877
IS (functional)	= 0.7	Index of selectivity was determined in P. falciparum	ChEMBL.	11300877
IS (functional)	= 3.7	Index of selectivity was determined in T. cruzi	ChEMBL.	11300877

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	11300877

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: CHEMBL368594

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 306740