TDR Targets

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

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 (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

Ranking Plot

Putative Targets List

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

ChEMBL: CHEMBL2017201

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 1639628