Detailed information for compound 1693991

Basic information

Technical information
  • TDR Targets ID: 1693991
  • Name: ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluorome thyl)phenyl]methyl]amino]-2-ethyl-6-(trifluor omethyl)-3,4-dihydro-2H-quinoline-1-carboxyla te
  • MW: 584.474 | Formula: C26H25F9N2O3
  • H donors: 0 H acceptors: 2 LogP: 6.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C26H25F9N2O3/c1-4-19-12-22(20-11-16(24(27,28)29)6-7-21(20)37(19)23(39)40-5-2)36(14(3)38)13-15-8-17(25(30,31)32)10-18(9-15)26(33,34)35/h6-11,19,22H,4-5,12-13H2,1-3H3/t19-,22+/m1/s1
  • InChiKey: ORGSRPIMIWRJBM-KNQAVFIVSA-N  

Network

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Synonyms

  • (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
  • (2R,4S)-4-[acetyl-[3,5-bis(trifluoromethyl)benzyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
  • ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethanoyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

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 0.3255 1
Onchocerca volvulus 0.0041 0.3255 1
Onchocerca volvulus 0.0041 0.3255 1
Onchocerca volvulus 0.0041 0.3255 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.3255 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.0832 0.2556
Onchocerca volvulus 0.0041 0.3255 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.0003 0.00000014065
Echinococcus granulosus Ankyrin 0.0018 0.0023 0.0021
Loa Loa (eye worm) hypothetical protein 0.0023 0.0832 0.2556
Onchocerca volvulus 0.0041 0.3255 1
Brugia malayi Death domain containing protein 0.0017 0.0003 0.0008
Onchocerca volvulus 0.0023 0.0832 0.2556
Onchocerca volvulus Netrin receptor homolog 0.0017 0.0003 0.0008
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.3255 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.0832 0.2556
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0071
Brugia malayi Protein kinase domain containing protein 0.0017 0.0003 0.0008
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0832 0.2556
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0832 0.2556
Onchocerca volvulus 0.0023 0.0832 0.2556
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.0003 0.00000014065
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0003 0.0008
Onchocerca volvulus 0.0041 0.3255 1
Brugia malayi Uncoordinated protein 44 0.0017 0.0003 0.0008
Brugia malayi hypothetical protein 0.0023 0.0832 0.2556
Trichomonas vaginalis conserved hypothetical protein 0.0017 0 0.5
Brugia malayi hypothetical protein 0.0023 0.0832 0.2556
Echinococcus multilocularis Ankyrin 0.0018 0.0023 0.0021
Loa Loa (eye worm) hypothetical protein 0.0023 0.0832 0.2556
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 0.3255 1
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.0003 0.0001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0832 0.2556
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0832 0.2556
Onchocerca volvulus 0.0041 0.3255 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0832 0.2556
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0023 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 0.3255 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0832 0.2556
Onchocerca volvulus 0.0041 0.3255 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0003 0.0008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0003 0.0008

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 195 nM Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry ChEMBL. 22543028

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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