TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.195 | Formula: C17H11Cl2N3O
H donors: 0 H acceptors: 3 LogP: 4.9 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)Cl)C(=O)C(=Cc1ccccc1)n1cncn1
InChi: 1S/C17H11Cl2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H
InChiKey: ASQNXHPXQLGCKW-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	cytochrome P450, family 19, subfamily A, polypeptide 1	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0114	0.0634	0.2276
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0173	0.1303	0.8861
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0642	0.0637
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0974	0.0969
Brugia malayi	serine/threonine-protein kinase plk-2	0.0114	0.0634	0.0629
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0173	0.1303	0.1298
Schistosoma mansoni	thyroid hormone receptor	0.0173	0.1303	0.8861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0173	0.1303	0.1298
Mycobacterium ulcerans	short chain dehydrogenase	0.0839	0.8828	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0303	0.2767	0.2763
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0115	0.0642	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0303	0.2767	0.2763
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.0634	0.4314
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0209	0.1424
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0114	0.0634	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.0974	0.0969
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0209	0.0738
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0173	0.1303	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0642	0.0637
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0209	0.0738
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0114	0.0634	0.0629
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0173	0.1303	0.4697
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.0006	0.0037
Echinococcus multilocularis	ecdysone induced protein 78C	0.0173	0.1303	0.4697
Brugia malayi	hypothetical protein	0.0115	0.0642	0.0637
Brugia malayi	nuclear hormone receptor	0.0173	0.1303	0.1298
Schistosoma mansoni	nuclear hormone receptor	0.0173	0.1303	0.8861
Trypanosoma brucei	polo-like protein kinase	0.0114	0.0634	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0115	0.0642	0.0637
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0303	0.2767	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0173	0.1303	0.8861
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0173	0.1303	0.1298
Brugia malayi	Nuclear hormone receptor-like 1	0.0115	0.0642	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Onchocerca volvulus	Bile acid receptor homolog	0.0943	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0173	0.1303	0.1298
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.0634	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0173	0.1303	0.1298
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0173	0.1303	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0115	0.0642	0.4365
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0115	0.0642	0.0637
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0173	0.1303	0.4697
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0173	0.1303	0.4697
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0173	0.1303	0.4697
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0173	0.1303	0.1298
Brugia malayi	RNA binding protein	0.0076	0.0209	0.0204
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0173	0.1303	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0115	0.0642	0.2304
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0209	0.0204
Schistosoma mansoni	coup transcription factor	0.0173	0.1303	0.8861
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0303	0.2767	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0173	0.1303	0.1298
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0173	0.1303	0.1298
Onchocerca volvulus		0.0173	0.1303	0.1298
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0173	0.1303	0.1298
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0114	0.0634	0.0629
Schistosoma mansoni	retinoic acid receptor RXR	0.0173	0.1303	0.8861
Brugia malayi	hypothetical protein	0.0115	0.0642	0.0637
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0173	0.1303	0.1298
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0173	0.1303	0.4697
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0209	0.0204
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0209	0.1424
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0173	0.1303	0.8861
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0173	0.1303	0.1298
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0173	0.1303	0.1298
Schistosoma mansoni	thyroid hormone receptor	0.0173	0.1303	0.8861
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0114	0.0634	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0209	0.0204
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0173	0.1303	0.1298
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0173	0.1303	0.4697
Schistosoma mansoni	nuclear receptor nhr-48	0.0058	0.0006	0.0037
Brugia malayi	TAR-binding protein	0.0076	0.0209	0.0204
Giardia lamblia	Kinase, PLK	0.0114	0.0634	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0173	0.1303	0.1298
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0209	0.1424
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0173	0.1303	0.8861
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0173	0.1303	0.4697
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0209	0.1424
Loa Loa (eye worm)	hypothetical protein	0.0943	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0209	0.1424
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0974	0.0969
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Echinococcus granulosus	thyroid hormone receptor alpha	0.0197	0.157	0.5664
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0173	0.1303	0.4697
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0173	0.1303	0.4697
Echinococcus granulosus	FTZ F1 alpha	0.0173	0.1303	0.4697
Brugia malayi	photoreceptor-specific nuclear receptor	0.0173	0.1303	0.1298
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0642	0.0637
Brugia malayi	steroid hormone receptor	0.0312	0.2867	0.2863
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0173	0.1303	0.8861
Onchocerca volvulus	Protein ultraspiracle homolog	0.0173	0.1303	0.1298
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0173	0.1303	0.1298
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0115	0.0642	0.2304
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.0634	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0173	0.1303	0.4697
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0642	0.0637
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0188	0.147	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0173	0.1303	0.4697
Loa Loa (eye worm)	hypothetical protein	0.0173	0.1303	0.1298
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0058	0.0006	0.0037
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0173	0.1303	0.4697
Echinococcus multilocularis	FTZ F1 alpha	0.0173	0.1303	0.4697
Loa Loa (eye worm)	steroid hormone receptor	0.0312	0.2867	0.2863
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0173	0.1303	0.4697
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0209	0.0204
Schistosoma mansoni	nuclear receptor	0.0058	0.0006	0.0037
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.0006	0.0037
Schistosoma mansoni	nuclear receptor	0.0058	0.0006	0.0037
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0173	0.1303	0.1298
Brugia malayi	nuclear receptor RXR	0.0115	0.0642	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0642	0.0637
Brugia malayi	Steroid receptor seven-up type 2	0.0173	0.1303	0.1298
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0173	0.1303	0.8861
Brugia malayi	nuclear receptor NHR-88	0.0173	0.1303	0.1298
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0173	0.1303	0.8861
Mycobacterium tuberculosis	Probable oxidoreductase	0.0839	0.8828	0.5
Schistosoma mansoni	zinc finger protein	0.0058	0.0006	0.0037
Schistosoma mansoni	RAR-like nuclear receptor	0.0173	0.1303	0.8861
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0173	0.1303	0.1298
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0114	0.0634	0.2276
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.0634	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 441 nM	Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis	ChEMBL.	21604760

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: CHEMBL1784788

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 1523447