TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.768 | Formula: C20H11ClF3N3O3
H donors: 2 H acceptors: 3 LogP: 5.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ClC1=C(Nc2ccc(cc2)OC(F)(F)F)C(=O)c2c(C1=O)nc([nH]2)c1ccccc1
InChi: 1S/C20H11ClF3N3O3/c21-13-14(25-11-6-8-12(9-7-11)30-20(22,23)24)18(29)16-15(17(13)28)26-19(27-16)10-4-2-1-3-5-10/h1-9,25H,(H,26,27)
InChiKey: DUHRATUUGLQXAF-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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0096	0.0688	0.5
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0253	0.2447	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.057	0.6	1
Loa Loa (eye worm)	STAT protein	0.0302	0.2993	0.4975
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0096	0.0688	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0096	0.0688	0.5
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus multilocularis	neuroligin	0.0096	0.0688	0.1147
Echinococcus multilocularis	cytochrome c	0.0109	0.0833	0.1389
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0036	0.0016	0.0023
Brugia malayi	Carboxylesterase family protein	0.057	0.6	0.8377
Loa Loa (eye worm)	carboxylesterase	0.057	0.6	1
Schistosoma mansoni	gliotactin	0.0096	0.0688	0.1147
Plasmodium falciparum	cytochrome c, putative	0.0109	0.0833	0.3346
Brugia malayi	Cytochrome c type-1	0.0109	0.0833	0.1164
Echinococcus multilocularis	acetylcholinesterase	0.057	0.6	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Brugia malayi	Carboxylesterase family protein	0.0096	0.0688	0.0961
Schistosoma mansoni	acetylcholinesterase	0.0096	0.0688	0.1147
Brugia malayi	hypothetical protein	0.0096	0.0688	0.0961
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Trichomonas vaginalis	spcc417.12 protein, putative	0.0096	0.0688	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0096	0.0688	0.1147
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0079	0.0489	0.0683
Echinococcus multilocularis	acetylcholinesterase	0.057	0.6	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus granulosus	cytochrome c	0.0109	0.0833	0.1389
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0302	0.2993	0.4179
Mycobacterium leprae	Probable Ubiquinol-cytochrome C reductase QcrC (cytochrome C subunit)	0.0037	0.0022	0.5
Echinococcus granulosus	carboxylesterase 5A	0.057	0.6	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Schistosoma mansoni	cytochrome c	0.0109	0.0833	0.1389
Echinococcus granulosus	para nitrobenzyl esterase	0.0096	0.0688	0.1147
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0036	0.0016	0.0027
Loa Loa (eye worm)	cytochrome c type-1	0.0109	0.0833	0.1366
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0036	0.0016	0.0027
Brugia malayi	Carboxylesterase family protein	0.0096	0.0688	0.0961
Loa Loa (eye worm)	hypothetical protein	0.057	0.6	1
Onchocerca volvulus		0.0096	0.0688	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Brugia malayi	Carboxylesterase family protein	0.0096	0.0688	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0561	0.5899	0.9832
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0253	0.2447	1
Toxoplasma gondii	RNA-directed DNA polymerase	0.0253	0.2447	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0096	0.0688	0.1147
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Plasmodium vivax	cytochrome c, putative	0.0109	0.0833	0.3346
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus granulosus	neuroligin	0.0096	0.0688	0.1147
Leishmania major	telomerase reverse transcriptase, putative	0.0253	0.2447	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0036	0.0016	0.0027
Echinococcus granulosus	acetylcholinesterase	0.057	0.6	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0096	0.0688	0.1147
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0096	0.0688	0.1147
Brugia malayi	small heat shock protein	0.0561	0.5899	0.8237
Onchocerca volvulus		0.0096	0.0688	0.0673
Echinococcus granulosus	BC026374 protein S09 family	0.0096	0.0688	0.1147
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Giardia lamblia	Telomerase catalytic subunit	0.0253	0.2447	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.057	0.6	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0253	0.2447	1
Brugia malayi	Carboxylesterase family protein	0.057	0.6	0.8377
Trypanosoma brucei	telomerase reverse transcriptase	0.0253	0.2447	1
Onchocerca volvulus		0.0096	0.0688	0.0673
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0096	0.0688	0.1147
Loa Loa (eye worm)	carboxylesterase	0.0096	0.0688	0.1123
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0096	0.0688	0.1147
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Onchocerca volvulus		0.0096	0.0688	0.0673
Toxoplasma gondii	cytochrome c, putative	0.0109	0.0833	0.3346
Wolbachia endosymbiont of Brugia malayi	cytochrome c2	0.0109	0.0833	0.5
Echinococcus granulosus	acetylcholinesterase	0.057	0.6	1
Loa Loa (eye worm)	carboxylesterase	0.0096	0.0688	0.1123
Brugia malayi	Carboxylesterase family protein	0.0096	0.0688	0.0961
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0096	0.0688	0.5
Loa Loa (eye worm)	hypothetical protein	0.057	0.6	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Schistosoma mansoni	hypothetical protein	0.0079	0.0489	0.0815
Echinococcus multilocularis	para nitrobenzyl esterase	0.0096	0.0688	0.1147
Schistosoma mansoni	BC026374 protein (S09 family)	0.0096	0.0688	0.1147
Onchocerca volvulus		0.0079	0.0489	0.0473
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0096	0.0688	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0688	0.1123
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.057	0.6	1
Brugia malayi	Telomerase reverse transcriptase	0.0674	0.7162	1
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0253	0.2447	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0096	0.0688	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0036	0.0016	0.0027
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Onchocerca volvulus		0.0096	0.0688	0.0673
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0079	0.0489	0.079

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.5 uM	Antiproliferative activity against PDGF-induced rat aortic VSMC by colorimetric assay	ChEMBL.	18400498

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 510978