Detailed information for compound 722329

Basic information

Technical information
  • TDR Targets ID: 722329
  • Name: 3-(4-fluorophenyl)-1-[3-(trifluoromethyl)phen yl]thiourea
  • MW: 314.301 | Formula: C14H10F4N2S
  • H donors: 2 H acceptors: 0 LogP: 4.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)F
  • InChi: 1S/C14H10F4N2S/c15-10-4-6-11(7-5-10)19-13(21)20-12-3-1-2-9(8-12)14(16,17)18/h1-8H,(H2,19,20,21)
  • InChiKey: PEPNTUBCJXMGSO-UHFFFAOYSA-N  

Network

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Synonyms

  • STK138992
  • ZINC00619778

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0679 0.4927 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0186 0.0728
Leishmania major oxidoreductase-like protein 0.0085 0.0246 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1148 0.8628 0.8602
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1148 0.8628 0.8602
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1148 0.8628 1
Trichomonas vaginalis hypothetical protein 0.1148 0.8628 0.5
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1322 1 1
Schistosoma mansoni Replicative DNA helicase 0.1322 1 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.1322 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0078 0.0186 0.0377
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.1322 1 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0085 0.0246 0.0061
Loa Loa (eye worm) oxidoreductase 0.0078 0.0186 0.0728
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0085 0.0246 0.0061
Trypanosoma brucei oxidoreductase-like protein 0.0085 0.0246 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0085 0.0246 0.0061
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0078 0.0186 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0078 0.0186 0.0728
Treponema pallidum replicative DNA helicase (dnaB) 0.1322 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1148 0.8628 0.8602
Mycobacterium ulcerans short chain dehydrogenase 0.0085 0.0246 0.0061
Loa Loa (eye worm) retinol dehydrogenase 12 0.0078 0.0186 0.0728
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0288 0.1846 0.1966
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0078 0.0186 0.0186
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.1322 1 1
Loa Loa (eye worm) twinkle helicase 0.0378 0.2552 1
Leishmania major pteridine reductase 1 0.0085 0.0246 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.1148 0.8628 0.8602
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0085 0.0246 1
Onchocerca volvulus 0.0085 0.0246 1
Schistosoma mansoni dihydropteridine reductase 0.0078 0.0186 0.0186
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0078 0.0186 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0078 0.0186 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.1148 0.8628 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1148 0.8628 0.8602
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0085 0.0246 0.0071
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0078 0.0186 0.0377
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0679 0.4927 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0085 0.0246 0.0061
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1148 0.8628 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 31 uM Cytotoxicity against human MT4 cells ChEMBL. 26119992
MIC (functional) = 25 ug ml-1 Antimycobacterial activity against p-aminosalicylic acid/isonicotinic acid hydrazide/etambutol/rifampicin-resistant Mycobacterium tuberculosis Spec. 210 ChEMBL. 26119992

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

Bibliographic References

No literature references available for this target.

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