Detailed information for compound 189302

Basic information

Technical information
  • TDR Targets ID: 189302
  • Name: (2S)-2-[(3-bromophenyl)methyl-(2,4,6-trichlor obenzoyl)amino]-3-phenylpropanoic acid
  • MW: 541.649 | Formula: C23H17BrCl3NO3
  • H donors: 1 H acceptors: 3 LogP: 7.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](N(C(=O)c1c(Cl)cc(cc1Cl)Cl)Cc1cccc(c1)Br)Cc1ccccc1
  • InChi: 1S/C23H17BrCl3NO3/c24-16-8-4-7-15(9-16)13-28(20(23(30)31)10-14-5-2-1-3-6-14)22(29)21-18(26)11-17(25)12-19(21)27/h1-9,11-12,20H,10,13H2,(H,30,31)/t20-/m0/s1
  • InChiKey: XZTXNBROXZPDOS-FQEVSTJZSA-N  

Network

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Synonyms

  • (2S)-2-[(3-bromophenyl)methyl-(2,4,6-trichlorobenzoyl)amino]-3-phenyl-propanoic acid
  • (2S)-2-[(3-bromophenyl)methyl-[oxo-(2,4,6-trichlorophenyl)methyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[(3-bromophenyl)methyl-(2,4,6-trichlorophenyl)carbonyl-amino]-3-phenyl-propanoic acid
  • (2S)-2-[(3-bromobenzyl)-(2,4,6-trichlorobenzoyl)amino]-3-phenyl-propionic acid
  • AIDS-185487
  • AIDS185487
  • L-Phenylalanine, N-[(3-bromophenyl)methyl]-N-(2,4,6-trichlorobenzoyl)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus genotype 1a (isolate 1) (HCV) Hepatitis C virus polyprotein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943

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
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0094 0 0.5
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0094 0 0.5
Entamoeba histolytica adenosine deaminase, putative 0.029 1 1
Trypanosoma brucei AMP deaminase, putative 0.0094 0 0.5
Echinococcus multilocularis adenosine deaminase 0.029 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0094 0 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.029 1 0.5
Leishmania major adenine aminohydrolase 0.029 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.029 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 0.5169 0.5169
Plasmodium falciparum adenosine deaminase 0.029 1 1
Treponema pallidum adenosine deaminase 0.029 1 0.5
Schistosoma mansoni adenosine deaminase 0.029 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.029 1 1
Entamoeba histolytica adenosine deaminase, putative 0.029 1 1
Trypanosoma brucei AMP deaminase, putative 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 0.5169 0.5169
Trypanosoma cruzi AMP deaminase, putative 0.0094 0 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.029 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0094 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 0.5169 0.5169
Trypanosoma cruzi AMP deaminase 2, putative 0.0094 0 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.029 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.029 1 0.5
Echinococcus granulosus adenosine deaminase 0.029 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0094 0 0.5
Schistosoma mansoni adenosine deaminase-related 0.029 1 1
Loa Loa (eye worm) hypothetical protein 0.0195 0.5169 0.5169
Trypanosoma brucei AMP deaminase, putative 0.0094 0 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0094 0 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.029 1 1
Loa Loa (eye worm) hypothetical protein 0.029 1 1
Mycobacterium ulcerans adenosine deaminase 0.029 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.029 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 uM Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity. ChEMBL. 12951122
IC50 (binding) = 13 uM Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity. ChEMBL. 12951122

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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