Detailed information for compound 282852

Basic information

Technical information
  • TDR Targets ID: 282852
  • Name: O-(2-phenoxyethyl) N-benzoyl-N-(4-fluoropheny l)carbamothioate
  • MW: 395.447 | Formula: C22H18FNO3S
  • H donors: 0 H acceptors: 1 LogP: 5.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N(C(=O)c1ccccc1)C(=S)OCCOc1ccccc1
  • InChi: 1S/C22H18FNO3S/c23-18-11-13-19(14-12-18)24(21(25)17-7-3-1-4-8-17)22(28)27-16-15-26-20-9-5-2-6-10-20/h1-14H,15-16H2
  • InChiKey: HGDXWFZOCDJBAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzoyl-N-(4-fluorophenyl)carbamothioic acid O-(2-phenoxyethyl) ester
  • O-(2-phenoxyethyl) N-(4-fluorophenyl)-N-(phenylcarbonyl)carbamothioate
  • N-benzoyl-N-(4-fluorophenyl)thiocarbamic acid O-(2-phenoxyethyl) ester
  • O-[2-(phenoxy)ethyl] [benzoyl-(4-fluorophenyl)amino]methanethioate
  • [(4-fluorophenyl)-(oxo-phenylmethyl)amino]methanethioic acid O-[2-(phenoxy)ethyl] ester
  • [benzoyl-(4-fluorophenyl)amino]methanethioic acid O-[2-(phenoxy)ethyl] ester
  • O-[2-(phenoxy)ethyl] [(4-fluorophenyl)-phenylcarbonyl-amino]methanethioate
  • AIDS-165897
  • AIDS165897
  • O-(2-Phenoxyethyl)benzoyl(4-fluorophenyl)thiocarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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 tumor protein p63 0.0328 0.0441 0.4312
Loa Loa (eye worm) calpain family protein 1 0.0047 0.0027 0.0139
Schistosoma mansoni hypothetical protein 0.0086 0.0084 0.0615
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0051 0.0033 0.0022
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0668 0.0942 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0051 0.0033 0.0019
Mycobacterium tuberculosis Possible ligase 0.0668 0.0942 0.0932
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0668 0.0942 0.7797
Schistosoma mansoni hypothetical protein 0.01 0.0105 0.0839
Echinococcus multilocularis calpain A 0.007 0.0061 0.0293
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0668 0.0942 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.6812 1 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0668 0.0942 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.3944 0.5773 0.4025
Schistosoma mansoni apoptosis regulator bax 0.0086 0.0084 0.0615
Onchocerca volvulus 0.0051 0.0033 0.0067
Schistosoma mansoni hypothetical protein 0.0086 0.0084 0.0615
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0843 0.12 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0051 0.0033 0.0019
Loa Loa (eye worm) hypothetical protein 0.0067 0.0056 0.0456
Loa Loa (eye worm) calpain family protein 1 0.0067 0.0056 0.0456
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.007 0.0061 0.0293
Trypanosoma brucei RNA helicase, putative 0.01 0.0105 0.1112
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.2013 0.2925 0.2915
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0051 0.0033 0.0022
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.3944 0.5773 0.5767
Loa Loa (eye worm) hypothetical protein 0.0047 0.0027 0.0139
Brugia malayi FolC bifunctional protein 0.0668 0.0942 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.0056 0.0306
Entamoeba histolytica acyl-coA synthetase, putative 0.0051 0.0033 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.2013 0.2925 0.2189
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.2013 0.2925 0.2901
Schistosoma mansoni folylpolyglutamate synthase 0.0668 0.0942 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0668 0.0942 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0051 0.0033 0.0019
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0051 0.0033 0.0019
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0033 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.007 0.0061 0.0361
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0086 0.0084 0.0615
Loa Loa (eye worm) hypothetical protein 0.0051 0.0033 0.0206
Leishmania major folylpolyglutamate synthetase 0.0668 0.0942 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0028 0.0154
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6812 1 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0668 0.0942 0.7797
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0668 0.0942 0.0929
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0086 0.0084 0.0263
Loa Loa (eye worm) hypothetical protein 0.0051 0.0033 0.0206
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0033 0.0019
Brugia malayi calpain family protein 1 0.0067 0.0056 0.0255
Trypanosoma cruzi folylpolyglutamate synthetase 0.0668 0.0942 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0027 0.0139
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0668 0.0942 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0056 0.0456
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0668 0.0942 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.6812 1 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0086 0.0084 0.0491
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.0014 0.0003
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.2013 0.2925 0.2915
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0668 0.0942 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0086 0.0084 0.0565
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.2013 0.2925 0.2915
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.3944 0.5773 0.5767
Loa Loa (eye worm) hypothetical protein 0.0051 0.0033 0.0206
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.3944 0.5773 0.5333
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.007 0.0061 0.0361
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6812 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6812 1 1
Brugia malayi calpain family protein 1 0.0067 0.0056 0.0255
Loa Loa (eye worm) apoptosis regulator protein 0.0086 0.0084 0.076
Mycobacterium ulcerans hypothetical protein 0.0051 0.0033 0.0019
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0086 0.0084 0.0491
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0668 0.0942 1
Onchocerca volvulus 0.0048 0.0028 0.0015
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0086 0.0084 0.0263
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.2013 0.2925 0.2915
Schistosoma mansoni hypothetical protein 0.0086 0.0084 0.0615
Loa Loa (eye worm) FolC protein 0.0668 0.0942 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.3944 0.5773 0.5767
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0033 0.0019
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.2013 0.2925 0.2917
Mycobacterium leprae possible ligase 0.0668 0.0942 0.0912
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.3944 0.5773 0.4025
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0033 0.0019
Loa Loa (eye worm) hypothetical protein 0.0086 0.0084 0.076
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0033 0.5
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0668 0.0942 1
Echinococcus multilocularis tumor protein p63 0.0328 0.0441 0.3529

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 70.7 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50% was determined by MTT method ChEMBL. 12593657
EC50 (functional) = 4 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
EC50 (functional) = 4 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
SI (functional) = 17.6 Selectivity index which is the ratio of CC50 and EC50 was determibned ChEMBL. 12593657

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

1 literature reference was collected for this gene.

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