Detailed information for compound 60386

Basic information

Technical information
  • TDR Targets ID: 60386
  • Name: 4-[2-[(2,2-diphenylacetyl)amino]-2-phenylethy l]benzoic acid
  • MW: 435.514 | Formula: C29H25NO3
  • H donors: 2 H acceptors: 3 LogP: 5.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccccc1)c1ccccc1)NC(c1ccccc1)Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C29H25NO3/c31-28(27(23-12-6-2-7-13-23)24-14-8-3-9-15-24)30-26(22-10-4-1-5-11-22)20-21-16-18-25(19-17-21)29(32)33/h1-19,26-27H,20H2,(H,30,31)(H,32,33)
  • InChiKey: BKEFCGHGDTYZRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-[(2,2-diphenylacetyl)amino]-2-phenyl-ethyl]benzoic acid
  • 4-[2-[(1-oxo-2,2-diphenylethyl)amino]-2-phenylethyl]benzoic acid
  • 4-[2-(2,2-diphenylethanoylamino)-2-phenyl-ethyl]benzoic acid
  • 4-[2-[[2,2-di(phenyl)acetyl]amino]-2-phenylethyl]benzoic acid
  • 4-[2-[[2,2-di(phenyl)acetyl]amino]-2-phenyl-ethyl]benzoic acid
  • 4-[2-[[1-oxo-2,2-di(phenyl)ethyl]amino]-2-phenylethyl]benzoic acid
  • 4-[2-[2,2-di(phenyl)ethanoylamino]-2-phenyl-ethyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acyl coenzyme A:cholesterol acyltransferase 1 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_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 547 aa 22.3 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.1619 0.3514 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1619 0.3514 0.5
Loa Loa (eye worm) hypothetical protein 0.412 1 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1619 0.3514 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.412 1 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1619 0.3514 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) 0 % In vivo effect of the compound on serum cholesterol level of cholesterol-fed hamsters at a dose of 50 mg/kg per oral; Not determined ChEMBL. 7752185
Change (functional) 0 % In vivo effect of the compound on cholesteryl esters level of cholesterol-fed hamsters at a dose of 50 mg/kg per oral; Not determined ChEMBL. 7752185
IC50 (binding) > 10 uM In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay ChEMBL. 7752185
IC50 (binding) > 10 uM In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay ChEMBL. 7752185

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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