Detailed information for compound 1639628

Basic information

Technical information
  • TDR Targets ID: 1639628
  • Name: propan-2-yl (2S,4R)-4-[[3,5-bis(trifluorometh yl)phenyl]methyl-(2-methyltetrazol-5-yl)amino ]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H- 1,5-naphthyridine-1-carboxylate
  • MW: 639.516 | Formula: C26H26F9N7O2
  • H donors: 0 H acceptors: 5 LogP: 6.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1C[C@@H](N(c2nnn(n2)C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2c(N1C(=O)OC(C)C)ccc(n2)C(F)(F)F
  • InChi: 1S/C26H26F9N7O2/c1-5-17-11-19(21-18(42(17)23(43)44-13(2)3)6-7-20(36-21)26(33,34)35)41(22-37-39-40(4)38-22)12-14-8-15(24(27,28)29)10-16(9-14)25(30,31)32/h6-10,13,17,19H,5,11-12H2,1-4H3/t17-,19+/m0/s1
  • InChiKey: LCSVCEOJFVHRIS-PKOBYXMFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • isopropyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
  • (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-5-tetrazolyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid isopropyl ester
  • (2S,4R)-4-[[3,5-bis(trifluoromethyl)benzyl]-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid isopropyl ester
  • propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3,4-tetrazol-5-yl)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
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0275 0.0972 0.0934
Loa Loa (eye worm) hypothetical protein 0.0256 0.0872 0.0833
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0148 0.0289 0.0247
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1321 0.664 0.6626
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.0152 0.0356
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0198 0.0558 0.0518
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.0152 0.0356
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0148 0.0285 0.0304
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0148 0.0285 0.1157
Echinococcus granulosus receptor type guanylyl cyclase 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0732 0.3447 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0417 0.1746 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.1429 0.7223 0.8994
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0094 0.0005
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0732 0.3447 0.5
Echinococcus multilocularis tyrosine kinase 0.0148 0.0289 0.0247
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1941 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0198 0.0558 0.3195
Trichomonas vaginalis PIKK family atypical protein kinase 0.0198 0.0558 0.281
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0148 0.0289 0.0247
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.029 0.1058 0.5839
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0192 0.0524 0.3001
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0256 0.0872 0.4958
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.0152 0.0356
Entamoeba histolytica hypothetical protein 0.0335 0.1297 0.7432
Loa Loa (eye worm) hypothetical protein 0.0412 0.1715 0.168
Loa Loa (eye worm) glutamate receptor 0.1577 0.8026 0.8018
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0335 0.1297 0.7432
Schistosoma mansoni glutamate receptor NMDA 0.0148 0.0289 0.0269
Loa Loa (eye worm) RGC/RGC protein kinase 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0204 0.0671
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0198 0.0558 0.0518
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0357 0.1419 0.1724
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0417 0.1746 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0352 0.1562
Loa Loa (eye worm) glutamate receptor 0.062 0.2845 0.2815
Echinococcus multilocularis glutamate receptor 2 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0352 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Loa Loa (eye worm) hypothetical protein 0.1941 1 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0198 0.0558 0.0563
Schistosoma mansoni tyrosine kinase 0.0148 0.0289 0.0269
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0198 0.0558 0.2533
Brugia malayi Receptor family ligand binding region containing protein 0.0404 0.1675 0.2045
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0412 0.1715 0.1827
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.0558 0.0518
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0148 0.0289 0.0247
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0148 0.0285 0.0817
Onchocerca volvulus 0.0148 0.0289 0.1471
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0774 0.3679 0.3653
Echinococcus granulosus tyrosine kinase 0.0148 0.0289 0.0247
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0198 0.0558 0.2533
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0352 0.1562
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0094 0.0005
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0198 0.0558 1
Echinococcus granulosus cyclin dependent kinase 6 0.1777 0.911 0.9106
Brugia malayi Metabotropic glutamate receptor precursor. 0.1577 0.8026 1
Entamoeba histolytica hypothetical protein 0.0148 0.0289 0.1653
Loa Loa (eye worm) hypothetical protein 0.0275 0.0972 0.0934
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0148 0.0289 0.1471
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1793 0.9197 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0094 0.0005
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Loa Loa (eye worm) hypothetical protein 0.0404 0.1675 0.1639
Brugia malayi Trypsin family protein 0.0412 0.1715 0.2095
Onchocerca volvulus 0.0412 0.1715 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0417 0.1746 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0148 0.0285 0.1157
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0148 0.0285 0.1631
Echinococcus multilocularis cyclin dependent kinase 6 0.1777 0.911 0.9106
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0352 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0112 0.0094 0.0005
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0198 0.0558 0.3195
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0417 0.1746 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0774 0.3679 0.3973
Echinococcus granulosus GPCR family 3 C terminal 0.0256 0.0872 0.0833
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0732 0.3447 1
Echinococcus multilocularis glutamate receptor 2 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Echinococcus granulosus metabotropic glutamate receptor 2 0.1321 0.664 0.6626
Trypanosoma cruzi extracellular receptor, putative 0.0148 0.0289 0.084
Schistosoma mansoni protein kinase 0.0148 0.0289 0.0269
Onchocerca volvulus 0.0148 0.0289 0.1471
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Loa Loa (eye worm) RGC/RGC protein kinase 0.0148 0.0289 0.0247
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0148 0.0285 0.4858
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.029 0.1058 0.5839
Echinococcus multilocularis nmda type glutamate receptor 0.0148 0.0289 0.0247
Brugia malayi Guanylyl cyclase protein 23 0.0148 0.0289 0.0308
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0148 0.0289 0.0247
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0148 0.0289 0.0247
Loa Loa (eye worm) phosphatidylinositol 3 0.0124 0.0155 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0352 0.1562
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0417 0.1746 0.2134
Toxoplasma gondii target of rapamycin (TOR), putative 0.015 0.03 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0256 0.0872 0.1039
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0148 0.0289 0.0247
Echinococcus granulosus glutamate receptor 2 0.0148 0.0289 0.0247
Schistosoma mansoni tyrosine kinase 0.0148 0.0289 0.0269
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0275 0.0972 0.1165
Onchocerca volvulus 0.0309 0.1158 0.6671
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0732 0.3447 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0198 0.0558 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0404 0.1675 0.1639
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0208 0.061 1
Schistosoma mansoni metabotropic glutamate receptor 0.0769 0.3648 0.3939
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0417 0.1746 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.016 0.0353 0.6134
Echinococcus multilocularis receptor type guanylyl cyclase 0.0148 0.0289 0.0247
Brugia malayi metabotropic glutamate receptor type 2 0.0769 0.3648 0.4517
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.016 0.0353 0.2377
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0148 0.0289 0.0247
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0148 0.0285 0.1157
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0417 0.1746 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.03 0.1248
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0198 0.0558 0.0646
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0732 0.3447 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0289 0.0247
Schistosoma mansoni hypothetical protein 0.0256 0.0872 0.0906
Giardia lamblia GTOR 0.0198 0.0558 0.9047
Echinococcus multilocularis GPCR, family 3, C terminal 0.0256 0.0872 0.0833
Loa Loa (eye worm) hypothetical protein 0.0143 0.0259 0.0217
Onchocerca volvulus Poor gastrulation protein homolog 0.0256 0.0872 0.4958
Loa Loa (eye worm) phosphatidylinositol 3 0.0692 0.3231 0.3202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.0146 0.032
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0148 0.0285 0.1631
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0198 0.0558 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0148 0.0289 0.0308
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0732 0.3447 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 0.1715 0.168
Brugia malayi Receptor family ligand binding region containing protein 0.0148 0.0289 0.0308
Trichomonas vaginalis PIKK family atypical protein kinase 0.0122 0.0146 0.032
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0393 0.1616 0.9255
Echinococcus granulosus nmda type glutamate receptor 0.0148 0.0289 0.0247
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0732 0.3447 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.0411 0.1918
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0732 0.3447 0.5
Echinococcus granulosus glutamate receptor 2 0.0148 0.0289 0.0247
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0404 0.1675 0.1639
Trichomonas vaginalis PIKK family atypical protein kinase 0.0198 0.0558 0.281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0198 0.0558 0.281
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0412 0.1715 0.1827
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0148 0.0289 0.0247
Echinococcus granulosus atrial natriuretic peptide receptor 0.0148 0.0289 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.0226 0.0803
Brugia malayi hypothetical protein 0.0148 0.0289 0.0308
Schistosoma mansoni serine/threonine protein kinase 0.1777 0.911 0.9905
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0148 0.0289 0.0247
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0774 0.3679 0.3653
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0275 0.0972 0.0934
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0198 0.0558 1
Trypanosoma cruzi target of rapamycin kinase 3 0.016 0.0353 0.1243
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0148 0.0285 0.0265
Schistosoma mansoni metabotropic glutamate receptor 0.1321 0.664 0.7207
Loa Loa (eye worm) RGC/RGC protein kinase 0.0148 0.0289 0.0247

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7416 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.

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