Detailed information for compound 29742

Basic information

Technical information
  • TDR Targets ID: 29742
  • Name: (2R)-2-[(3-bromophenyl)methyl-(2,4-dichlorobe nzoyl)amino]-3-phenylpropanoic acid
  • MW: 507.204 | Formula: C23H18BrCl2NO3
  • H donors: 1 H acceptors: 3 LogP: 6.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cccc(c1)CN(C(=O)c1ccc(cc1Cl)Cl)[C@@H](C(=O)O)Cc1ccccc1
  • InChi: 1S/C23H18BrCl2NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m1/s1
  • InChiKey: RUABXPJGODIKDI-OAQYLSRUSA-N  

Network

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Synonyms

  • (2R)-2-[(3-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
  • (2R)-2-[(3-bromophenyl)methyl-[(2,4-dichlorophenyl)-oxomethyl]amino]-3-phenylpropanoic acid
  • (2R)-2-[(3-bromophenyl)methyl-(2,4-dichlorophenyl)carbonyl-amino]-3-phenyl-propanoic acid
  • (2R)-2-[(3-bromobenzyl)-(2,4-dichlorobenzoyl)amino]-3-phenyl-propionic acid
  • (2R)-2-{(2,4-Dichlorophenyl)-N-[(3-bromophenyl)methyl]carbonylamino}-3-phenylpropanoic acid
  • AIDS-167781
  • AIDS167781

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS5B RNA-dependent RNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma japonicum ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to PIF1 DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus multilocularis ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica DNA repair and recombination protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus granulosus ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.6 uM Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells ChEMBL. 12672227
IC50 (binding) = 8.6 uM Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells ChEMBL. 12672227

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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