Detailed information for compound 1539020

Basic information

Technical information
  • TDR Targets ID: 1539020
  • Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(2-chloroa cetyl)amino]-3-phenylpropanoate
  • MW: 435.899 | Formula: C25H22ClNO4
  • H donors: 1 H acceptors: 3 LogP: 5.11 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)NC(C(=O)OCC(=O)c1ccc(cc1)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C25H22ClNO4/c26-16-24(29)27-22(15-18-7-3-1-4-8-18)25(30)31-17-23(28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,27,29)
  • InChiKey: RMLKBXRDYWVPFP-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-oxo-2-(4-phenylphenyl)ethyl] 2-[(2-chloroacetyl)amino]-3-phenyl-propanoate
  • 2-[(2-chloro-1-oxoethyl)amino]-3-phenylpropanoic acid [2-oxo-2-(4-phenylphenyl)ethyl] ester
  • 2-[(2-chloroacetyl)amino]-3-phenyl-propionic acid [2-keto-2-(4-phenylphenyl)ethyl] ester
  • [2-oxo-2-(4-phenylphenyl)ethyl] 2-(2-chloroethanoylamino)-3-phenyl-propanoate
  • NSC117592

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0901 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0901 0.0901
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0901 0.5
Leishmania major hypothetical protein, conserved 0.003 0.266 0.2319
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.4524 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.4524 0.4775
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8776 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8776 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.8487 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0901 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.4524 0.4775
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.266 0.2319
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.266 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8776 0.8776
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.266 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0901 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 0.8487 0.9633
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8776 1
Loa Loa (eye worm) hypothetical protein 0.003 0.266 0.1934
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5303 0.5303
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8776 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.8487 1
Schistosoma mansoni hypothetical protein 0.0041 0.5303 0.5589
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.266 0.2319
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.266 0.5
Echinococcus granulosus dna polymerase eta 0.0054 0.8487 0.9633
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.8487 0.8487
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0901 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.5303 0.4837
Leishmania major DNA polymerase eta, putative 0.0054 0.8487 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0901 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0901 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8776 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8776 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.266 0.2319
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8776 1
Brugia malayi hypothetical protein 0.003 0.266 0.266
Giardia lamblia DINP protein human, muc B family 0.0023 0.0901 0.5
Schistosoma mansoni DNA polymerase eta 0.0054 0.8487 0.9633
Loa Loa (eye worm) hypothetical protein 0.0054 0.8487 0.8338
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8776 0.8655

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

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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