TDR Targets

Basic information

Technical information

TDR Targets ID: 1640165
Name: propan-2-yl (2R,4S)-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+/m1/s1
InChiKey: LCSVCEOJFVHRIS-MJGOQNOKSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

isopropyl (2R,4S)-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
(2R,4S)-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
(2R,4S)-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 (2R,4S)-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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	metabotropic glutamate receptor	0.1321	0.664	0.7207
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0198	0.0558	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0148	0.0285	0.0265
Trypanosoma cruzi	target of rapamycin kinase 3	0.016	0.0353	0.1243
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0148	0.0289	0.0247
Schistosoma mansoni	serine/threonine protein kinase	0.1777	0.911	0.9905
Brugia malayi	hypothetical protein	0.0148	0.0289	0.0308
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
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0148	0.0289	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.0226	0.0803
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0148	0.0289	0.0247
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0148	0.0289	0.0247
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
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0732	0.3447	0.5
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0558	0.281
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
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.0146	0.032
Loa Loa (eye worm)	phosphatidylinositol 3	0.0692	0.3231	0.3202
Onchocerca volvulus	Poor gastrulation protein homolog	0.0256	0.0872	0.4958
Loa Loa (eye worm)	hypothetical protein	0.0412	0.1715	0.168
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0148	0.0285	0.1631
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
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0198	0.0558	1
Giardia lamblia	GTOR	0.0198	0.0558	0.9047
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0289	0.0247
Schistosoma mansoni	hypothetical protein	0.0256	0.0872	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0259	0.0217
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0256	0.0872	0.0833
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
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
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0732	0.3447	0.5
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
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0148	0.0289	0.0247
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.016	0.0353	0.6134
Brugia malayi	metabotropic glutamate receptor type 2	0.0769	0.3648	0.4517
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
Schistosoma mansoni	metabotropic glutamate receptor	0.0769	0.3648	0.3939
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0417	0.1746	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0208	0.061	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0148	0.0289	0.0247
Echinococcus granulosus	glutamate receptor 2	0.0148	0.0289	0.0247
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0732	0.3447	0.5
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0417	0.1746	0.2134
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	metabotropic GABA-B receptor subtype 2	0.0256	0.0872	0.1039
Toxoplasma gondii	target of rapamycin (TOR), putative	0.015	0.03	0.5
Brugia malayi	Guanylyl cyclase protein 23	0.0148	0.0289	0.0308
Echinococcus multilocularis	nmda type glutamate receptor	0.0148	0.0289	0.0247
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.029	0.1058	0.5839
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0148	0.0289	0.0247
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0148	0.0289	0.0247
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
Onchocerca volvulus		0.0148	0.0289	0.1471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.03	0.1248
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0148	0.0285	0.4858
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
Schistosoma mansoni	protein kinase	0.0148	0.0289	0.0269
Trypanosoma cruzi	extracellular receptor, putative	0.0148	0.0289	0.084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.0094	0.0005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.016	0.0352	0.1562
Echinococcus granulosus	GPCR family 3 C terminal	0.0256	0.0872	0.0833
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0417	0.1746	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0198	0.0558	0.3195
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0774	0.3679	0.3973
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0732	0.3447	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0148	0.0285	0.1631
Echinococcus multilocularis	cyclin dependent kinase 6	0.1777	0.911	0.9106
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
Loa Loa (eye worm)	hypothetical protein	0.0404	0.1675	0.1639
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0289	0.0247
Onchocerca volvulus		0.0412	0.1715	1
Brugia malayi	Trypsin family protein	0.0412	0.1715	0.2095
Brugia malayi	Metabotropic glutamate receptor precursor.	0.1577	0.8026	1
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
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	0.0275	0.0972	0.0934
Entamoeba histolytica	hypothetical protein	0.0148	0.0289	0.1653
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0148	0.0289	0.1471
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0198	0.0558	0.2533
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0289	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.016	0.0352	0.1562
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
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
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0148	0.0289	0.0247
Onchocerca volvulus		0.0148	0.0289	0.1471
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0148	0.0285	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0289	0.0247
Loa Loa (eye worm)	hypothetical protein	0.1941	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0198	0.0558	0.0563
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)	phosphatidylinositol 3	0.0198	0.0558	0.0518
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0198	0.0558	0.2533
Schistosoma mansoni	tyrosine kinase	0.0148	0.0289	0.0269
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)	glutamate receptor	0.062	0.2845	0.2815
Echinococcus multilocularis	glutamate receptor 2	0.0148	0.0289	0.0247
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
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0198	0.0558	0.0518
Trichomonas vaginalis	PIKK family atypical protein kinase	0.016	0.0352	0.1562
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0335	0.1297	0.7432
Loa Loa (eye worm)	glutamate receptor	0.1577	0.8026	0.8018
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
Schistosoma mansoni	glutamate receptor NMDA	0.0148	0.0289	0.0269
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
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.1941	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0558	0.281
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0198	0.0558	0.3195
Loa Loa (eye worm)	hypothetical protein	0.0412	0.1715	0.168
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0256	0.0872	0.4958
Entamoeba histolytica	hypothetical protein	0.0335	0.1297	0.7432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0152	0.0356
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0112	0.0094	0.0005
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	0.0123	0.0152	0.0356
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	0.015	0.03	0.1248
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0732	0.3447	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0148	0.0285	0.0304
Echinococcus granulosus	receptor type guanylyl cyclase	0.0148	0.0289	0.0247
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0148	0.0285	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0256	0.0872	0.0833
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0275	0.0972	0.0934
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.1321	0.664	0.6626
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0148	0.0289	0.0247

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 23 nM	Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis	ChEMBL.	22497761
IC50 (binding)	= 49 nM	Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis	ChEMBL.	22497761
Inhibition (functional)	= 91.6 %	Ex-vivo inhibition of CETP activity in transgenic mouse harboring human CETP/human ApoA1 gene at 30 mg/kg, po measured after 8 hrs	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

ChEMBL: CHEMBL2017195

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.

Detailed information for compound 1640165