Detailed information for compound 1630826

Basic information

Technical information
  • TDR Targets ID: 1630826
  • Name: propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetra zol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]me thyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-d ihydro-2H-1,5-naphthyridine-1-carboxylate
  • MW: 668.557 | Formula: C27H29F9N8O2
  • H donors: 1 H acceptors: 5 LogP: 5.9 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCn1nnc(n1)N([C@H]1C[C@@H](CC)N(c2c1nc(cc2)C(F)(F)F)C(=O)OC(C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C27H29F9N8O2/c1-4-18-12-20(22-19(44(18)24(45)46-14(2)3)5-6-21(38-22)27(34,35)36)42(23-39-41-43(40-23)8-7-37)13-15-9-16(25(28,29)30)11-17(10-15)26(31,32)33/h5-6,9-11,14,18,20H,4,7-8,12-13,37H2,1-3H3/t18-,20+/m1/s1
  • InChiKey: QLQICZLTQHFGRS-QUCCMNQESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isopropyl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
  • (2R,4S)-4-[[2-(2-aminoethyl)-5-tetrazolyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid isopropyl ester
  • (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)benzyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid isopropyl ester
  • propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)-1,2,3,4-tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-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
Brugia malayi Protein kinase domain containing protein 0.0075 0.0473 0.057
Schistosoma mansoni serine/threonine kinase 0.0075 0.0473 0.0473
Echinococcus granulosus unc 13 munc13 0.0064 0.0218 0.0218
Brugia malayi Protein kinase c protein 2 0.0414 0.8295 1
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0473 0.0473
Schistosoma mansoni serine/threonine protein kinase 0.0488 1 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Echinococcus granulosus protein kinase c epsilon type 0.014 0.1961 0.1961
Echinococcus multilocularis RNA directed DNA polymerase 0.0348 0.6769 0.6769
Loa Loa (eye worm) AGC/AKT protein kinase 0.0075 0.0473 0.0591
Onchocerca volvulus 0.0064 0.0218 0.5
Loa Loa (eye worm) hypothetical protein 0.0401 0.8001 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0075 0.0473 0.0591
Trypanosoma brucei rac serine-threonine kinase, putative 0.0075 0.0473 0.5
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0075 0.0473 0.0591
Echinococcus multilocularis protein kinase c epsilon type 0.014 0.1961 0.1961
Brugia malayi protein kinase C II. 0.014 0.1961 0.2364
Toxoplasma gondii AGC kinase 0.0075 0.0473 0.5
Brugia malayi Hr1 repeat family protein 0.0075 0.0473 0.057
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0075 0.0473 0.0473
Brugia malayi Protein kinase domain containing protein 0.0075 0.0473 0.057
Entamoeba histolytica protein kinase, putative 0.0075 0.0473 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0473 0.0473
Entamoeba histolytica protein kinase, putative 0.0075 0.0473 0.5
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0075 0.0473 0.0473
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0348 0.6769 0.6769
Echinococcus granulosus protein kinase C gamma type 0.0434 0.8768 0.8768
Echinococcus granulosus protein kinase c iota type 0.0129 0.1705 0.1705
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0075 0.0473 0.0591
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0488 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.0348 0.6769 0.6769
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0064 0.0218 0.0218
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0064 0.0218 0.0218
Schistosoma mansoni unc-13 (munc13) 0.0064 0.0218 0.0218
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Schistosoma mansoni unc-13 (munc13) 0.0064 0.0218 0.0218
Entamoeba histolytica protein kinase, putative 0.0075 0.0473 0.5
Loa Loa (eye worm) AGC/PKN protein kinase 0.0075 0.0473 0.0591
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.014 0.1961 0.2451
Schistosoma mansoni serine/threonine protein kinase 0.014 0.1961 0.1961
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0075 0.0473 0.0473
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0473 0.0473
Echinococcus multilocularis serine threonine protein kinase 0.0434 0.8768 0.8768
Loa Loa (eye worm) hypothetical protein 0.0348 0.6769 0.846
Echinococcus granulosus serine:threonine protein kinase N2 0.0075 0.0473 0.0473
Loa Loa (eye worm) AGC/NDR protein kinase 0.0075 0.0473 0.0591
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0075 0.0473 0.0473
Schistosoma mansoni serine/threonine protein kinase 0.0075 0.0473 0.0473
Schistosoma mansoni protein kinase C 0.0064 0.0218 0.0218
Echinococcus multilocularis unc 13 (munc13) 0.0064 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0064 0.0218 0.0273
Entamoeba histolytica protein kinase, putative 0.0075 0.0473 0.5
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0075 0.0473 0.0473
Brugia malayi Protein kinase domain containing protein 0.0075 0.0473 0.057
Echinococcus multilocularis serine:threonine protein kinase 38 0.0075 0.0473 0.0473
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.036 0.7063 0.8827
Echinococcus granulosus NDR protein kinase 0.0075 0.0473 0.0473
Echinococcus multilocularis protein kinase c iota type 0.0129 0.1705 0.1705
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0075 0.0473 0.0591
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0075 0.0473 0.0473
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0075 0.0473 0.0473
Schistosoma mansoni atypical protein kinase C 0.0129 0.1705 0.1705
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0075 0.0473 0.0473
Schistosoma mansoni serine/threonine protein kinase 0.0488 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0473 0.0591
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0473 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0075 0.0473 0.057

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 66 nM Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis ChEMBL. 22497761

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.