Detailed information for compound 1723976

Basic information

Technical information
  • TDR Targets ID: 1723976
  • Name: 3-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro- 5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-c yclohexylurea
  • MW: 519.961 | Formula: C27H26ClF4N3O
  • H donors: 2 H acceptors: 2 LogP: 6.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@](c1cc(F)cc(c1)C(F)(F)F)(c1ccc(cn1)Cl)Cc1ccccc1)NC1CCCCC1
  • InChi: 1S/C27H26ClF4N3O/c28-21-11-12-24(33-17-21)26(16-18-7-3-1-4-8-18,35-25(36)34-23-9-5-2-6-10-23)19-13-20(27(30,31)32)15-22(29)14-19/h1,3-4,7-8,11-15,17,23H,2,5-6,9-10,16H2,(H2,34,35,36)/t26-/m0/s1
  • InChiKey: AFRANBMASNKZOJ-SANMLTNESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(1S)-1-(5-chloro-2-pyridyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-ethyl]-1-cyclohexyl-urea
  • 3-[(1S)-1-(5-chloro-2-pyridyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-cyclohexylurea
  • 3-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-ethyl]-1-cyclohexyl-urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholesteryl ester transfer protein, plasma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 0.0041 0.7438 0.7438
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0038 0.6218 1
Onchocerca volvulus 0.0041 0.7438 1
Onchocerca volvulus 0.0041 0.7438 1
Onchocerca volvulus 0.0041 0.7438 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0038 0.6218 1
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0038 0.6218 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 0.7438 0.7438
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0038 0.6218 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 0.7438 0.7438
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.7438 0.7438
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0038 0.6218 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.7438 0.7438
Echinococcus multilocularis protein arginine methyltransferase 0.0038 0.6218 0.5
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0038 0.6218 1
Onchocerca volvulus 0.0041 0.7438 1
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0038 0.6218 0.5
Onchocerca volvulus 0.0041 0.7438 1
Leishmania major arginine N-methyltransferase-like protein 0.003 0.2796 0.5
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0038 0.6218 0.5
Onchocerca volvulus 0.0041 0.7438 1
Echinococcus granulosus protein arginine N methyltransferase 8 0.0038 0.6218 0.5
Echinococcus granulosus protein arginine methyltransferase 0.0038 0.6218 0.5
Onchocerca volvulus 0.0041 0.7438 1
Onchocerca volvulus 0.0041 0.7438 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay ChEMBL. 22995620
IC50 (binding) = 8.89 uM Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting ChEMBL. 22995620
Stability (ADMET) = 4 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 3 uM by LC/MS/MS analysis ChEMBL. 22995620

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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