Detailed information for compound 30246

Basic information

Technical information
  • TDR Targets ID: 30246
  • Name: (2S)-2-[(3-cyanophenyl)methyl-(2,4-dichlorobe nzoyl)amino]-3-phenylpropanoic acid
  • MW: 453.317 | Formula: C24H18Cl2N2O3
  • H donors: 1 H acceptors: 4 LogP: 5.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)CN(C(=O)c1ccc(cc1Cl)Cl)[C@H](C(=O)O)Cc1ccccc1
  • InChi: 1S/C24H18Cl2N2O3/c25-19-9-10-20(21(26)13-19)23(29)28(15-18-8-4-7-17(11-18)14-27)22(24(30)31)12-16-5-2-1-3-6-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
  • InChiKey: UJSJMYCCGWUGRX-QFIPXVFZSA-N  

Network

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Synonyms

  • (2S)-2-[(3-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenyl-propanoic acid
  • (2S)-2-[(3-cyanophenyl)methyl-[(2,4-dichlorophenyl)-oxomethyl]amino]-3-phenylpropanoic acid
  • (2S)-2-[(3-cyanophenyl)methyl-(2,4-dichlorophenyl)carbonyl-amino]-3-phenyl-propanoic acid
  • (2S)-2-[(3-cyanobenzyl)-(2,4-dichlorobenzoyl)amino]-3-phenyl-propionic acid
  • AIDS167790
  • L-Phenylalanine, N-[(3-cyanophenyl)methyl]-N-(2,4-dichlorobenzoyl)-
  • AIDS-167790

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
Entamoeba histolytica hypothetical protein, conserved 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
Trichomonas vaginalis conserved hypothetical protein 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
Schistosoma mansoni 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
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
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
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 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
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 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
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 DNA repair and recombination protein, 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 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 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
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
Giardia lamblia Rrm3p helicase 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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, 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 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
Candida albicans similar to PIF1 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

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 multilocularis c4b binding protein beta chain 0.0139 0.747 1
Plasmodium falciparum glutathione reductase 0.0127 0.6491 0.8689
Trypanosoma cruzi trypanothione reductase, putative 0.0127 0.6491 1
Brugia malayi glutathione reductase 0.0127 0.6491 0.6491
Onchocerca volvulus 0.0139 0.747 0.5
Onchocerca volvulus 0.0139 0.747 0.5
Plasmodium falciparum apical sushi protein 0.0139 0.747 1
Toxoplasma gondii rhoptry neck protein RON1 0.0139 0.747 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0044 0 0.5
Onchocerca volvulus 0.0139 0.747 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0044 0 0.5
Brugia malayi Sushi domain 0.0139 0.747 0.747
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Echinococcus granulosus C type lectin domian containing protein 0.0139 0.747 1
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Onchocerca volvulus 0.0139 0.747 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Leishmania major trypanothione reductase 0.0127 0.6491 1
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Brugia malayi pregnancy-associated plasma protein-A 0.0139 0.747 0.747
Plasmodium vivax glutathione reductase, putative 0.0127 0.6491 0.8689
Plasmodium vivax apical sushi protein, putative 0.0139 0.747 1
Onchocerca volvulus 0.0139 0.747 0.5
Onchocerca volvulus 0.0139 0.747 0.5
Treponema pallidum NADH oxidase 0.0044 0 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0044 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0044 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0127 0.6491 0.8689
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Plasmodium vivax thioredoxin reductase, putative 0.0127 0.6491 0.8689
Echinococcus granulosus c4b binding protein beta chain 0.0139 0.747 1
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Onchocerca volvulus 0.0139 0.747 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0127 0.6491 0.8689
Onchocerca volvulus 0.0139 0.747 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Echinococcus multilocularis C type lectin domian containing protein 0.0139 0.747 1
Trypanosoma brucei trypanothione reductase 0.0127 0.6491 1
Schistosoma mansoni c4b-binding protein beta chain 0.0139 0.747 1
Trichomonas vaginalis glutathione reductase, putative 0.0044 0 0.5
Onchocerca volvulus 0.0139 0.747 0.5
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0139 0.747 0.2791
Toxoplasma gondii thioredoxin reductase 0.0127 0.6491 0.8689
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Brugia malayi hypothetical protein 0.0139 0.747 0.747
Toxoplasma gondii rhoptry neck protein RON9 0.0139 0.747 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Loa Loa (eye worm) hypothetical protein 0.0155 0.8695 0.628
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Echinococcus granulosus thioredoxin glutathione reductase 0.0127 0.6491 0.8689
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0127 0.6491 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.747 0.2791
Onchocerca volvulus 0.0139 0.747 0.5
Brugia malayi Thioredoxin reductase 0.0127 0.6491 0.6491
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 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) = 0.8 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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