TDR Targets

Basic information

Technical information

TDR Targets ID: 454162
Name: butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2- methyltetrazol-5-yl)methyl]-2-ethyl-6-(triflu oromethyl)-2,3-dihydroquinoxaline-1-carboxyla te
MW: 638.528 | Formula: C27H27F9N6O2
H donors: 0 H acceptors: 4 LogP: 7.87 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCCOC(=O)N1C(CC)CN(c2c1ccc(c2)C(F)(F)F)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nnn(n1)C
InChi: 1S/C27H27F9N6O2/c1-4-6-9-44-24(43)42-19(5-2)14-41(21-13-16(25(28,29)30)7-8-20(21)42)22(23-37-39-40(3)38-23)15-10-17(26(31,32)33)12-18(11-15)27(34,35)36/h7-8,10-13,19,22H,4-6,9,14H2,1-3H3
InChiKey: JQDJSPNLOAYMNA-UHFFFAOYSA-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

4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyl-5-tetrazolyl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylic acid butyl ester
butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylic acid butyl ester

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	potassium voltage gated channel subfamily H	0.0038	0.0042	0.0042
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0085	0.0085
Plasmodium vivax	metacaspase 1, putative	0.0026	0.002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0004	0.0029
Onchocerca volvulus		0.0023	0.0015	0.2556
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0085	0.0666
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0026	0.002	0.0157
Trypanosoma cruzi	metacaspase, putative	0.0026	0.002	1
Onchocerca volvulus		0.0041	0.0047	1
Giardia lamblia	Kinesin-5	0.0709	0.1275	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0085	0.0666
Echinococcus granulosus	caspase 3	0.0072	0.0104	0.0104
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0041	0.0047	0.0365
Schistosoma mansoni	kinesin eg-5	0.0709	0.1275	0.1466
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0048	0.0055
Trypanosoma brucei	metacaspase	0.0026	0.002	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0033	0.0255
Trypanosoma brucei	metacaspase MCA2	0.0026	0.002	1
Brugia malayi	RNA binding protein	0.0062	0.0085	0.0666
Plasmodium falciparum	metacaspase-like protein	0.0026	0.002	0.0026
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0061	0.0477
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0085	0.0098
Plasmodium vivax	kinesin-5	0.0709	0.1275	1
Onchocerca volvulus		0.0041	0.0047	1
Schistosoma mansoni	hypothetical protein	0.4751	0.8697	1
Entamoeba histolytica	kinesin, putative	0.0709	0.1275	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Toxoplasma gondii	kinesin motor domain-containing protein	0.0709	0.1275	1
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0023	0.0015	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0015	0.0115
Plasmodium falciparum	kinesin-5	0.0709	0.1275	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Echinococcus granulosus	caspase	0.0098	0.0152	0.0152
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Echinococcus multilocularis	caspase 8	0.0026	0.002	0.002
Brugia malayi	LBP/BPI	0.0017	0.0004	0.0029
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0015	0.0115
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0061	0.0477
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.0015	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0015	0.0115
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0085	0.0666
Trypanosoma cruzi	metacaspase, putative	0.0026	0.002	1
Onchocerca volvulus		0.0041	0.0047	1
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0026	0.002	0.0023
Brugia malayi	Cell death protein 3 precursor	0.0026	0.002	0.0157
Onchocerca volvulus	Cell death protein 3 homolog	0.0026	0.002	0.382
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0047	0.0365
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0085	0.0098
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0085	0.0666
Onchocerca volvulus		0.0041	0.0047	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0033	0.0256
Echinococcus multilocularis	kinesin family 1	0.546	1	1
Echinococcus multilocularis	caspase 2	0.0026	0.002	0.002
Onchocerca volvulus		0.0041	0.0047	1
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0047	0.0365
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0085	0.0098
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0085	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0004	0.0029
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0709	0.1275	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0004	0.0029
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0033	0.0256
Echinococcus granulosus	caspase 2	0.0026	0.002	0.002
Echinococcus multilocularis	caspase 3	0.0072	0.0104	0.0104
Brugia malayi	Kinesin motor domain containing protein	0.0709	0.1275	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0038	0.0042	0.0042
Trypanosoma cruzi	metacaspase, putative	0.0026	0.002	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0061	0.0477
Brugia malayi	hypothetical protein	0.0024	0.0017	0.0132
Onchocerca volvulus		0.0041	0.0047	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0038	0.0042	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.0157
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0041	0.0047	0.0365
Trypanosoma cruzi	metacaspase 5, putative	0.0026	0.002	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.002	0.4888
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.002	0.0026
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0048	0.0055
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0017	0.0132
Trypanosoma brucei	Metacaspase-4	0.0026	0.002	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0037	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0026	0.002	0.4888
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0098	0.0152	0.0152
Onchocerca volvulus		0.0041	0.0047	1
Brugia malayi	hypothetical protein	0.0023	0.0015	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0015	0.0115
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0015	0.0115
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0061	0.0477
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0085	0.0098
Echinococcus multilocularis	caspase	0.0098	0.0152	0.0152
Schistosoma mansoni	caspase-7 (C14 family)	0.0026	0.002	0.0023
Brugia malayi	hypothetical protein	0.0017	0.0004	0.0029
Echinococcus granulosus	caspase 8	0.0026	0.002	0.002
Trypanosoma cruzi	metacaspase, putative	0.0026	0.002	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0098	0.0152	0.0152
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.002	0.0026
Trypanosoma brucei	metacaspase 5, putative	0.0026	0.002	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0033	0.0038
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.0015	0.0115
Plasmodium falciparum	metacaspase 1	0.0026	0.002	0.0026
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.0037	1
Onchocerca volvulus		0.0023	0.0015	0.2556
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.002	0.0026
Schistosoma mansoni	caspase-7 (C14 family)	0.0098	0.0152	0.0175
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0023	0.0015	0.0115
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0041	0.0047	0.0365
Brugia malayi	hypothetical protein	0.0023	0.0015	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0004	0.0029
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0038	0.0042	0.0328
Trypanosoma brucei	metacaspase MCA3	0.0026	0.002	1
Brugia malayi	TAR-binding protein	0.0062	0.0085	0.0666
Trypanosoma cruzi	metacaspase 5, putative	0.0026	0.002	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0023	0.0015	0.0115
Leishmania major	metacaspase, putative	0.0026	0.002	1
Brugia malayi	hypothetical protein	0.0016	0.0001	0.0007
Schistosoma mansoni	caspase-3 (C14 family)	0.0098	0.0152	0.0175
Onchocerca volvulus		0.0041	0.0047	1
Plasmodium vivax	hypothetical protein, conserved	0.0026	0.002	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1110 nM	Inhibition of CETP in human plasma	ChEMBL.	17331716
IC50 (binding)	= 1110 nM	Inhibition of CETP in human plasma	ChEMBL.	17331716

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

PubChem: 11621555

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 454162