TDR Targets

Basic information

Technical information

TDR Targets ID: 1672350
Name: (S)-(5-ethyl-1-azabicyclo[2.2.2]octan-7-yl)-( 6-methoxyquinolin-4-yl)methanol
MW: 326.433 | Formula: C20H26N2O2
H donors: 1 H acceptors: 2 LogP: 3.08 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC1CN2CCC1CC2[C@H](c1ccnc2c1cc(OC)cc2)O
InChi: 1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m0/s1
InChiKey: LJOQGZACKSYWCH-LHFMAAMQSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(S)-(5-ethylquinuclidin-2-yl)-(6-methoxy-4-quinolyl)methanol
(S)-(5-ethyl-2-quinuclidinyl)-(6-methoxy-4-quinolyl)methanol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	hydroxysteroid (17-beta) dehydrogenase 10	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Cryptosporidium parvum	scully CG7113-PA, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	Get druggable targets OG5_129031	All targets in OG5_129031
Leishmania mexicana	3-oxoacyl-(acyl-carrier protein) reductase, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Leishmania infantum	3-oxoacyl-(acyl-carrier protein) reductase, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	Get druggable targets OG5_129031	All targets in OG5_129031
Schistosoma japonicum	ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative	Get druggable targets OG5_129031	All targets in OG5_129031
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	Get druggable targets OG5_129031	All targets in OG5_129031
Leishmania braziliensis	3-oxoacyl-(acyl-carrier protein) reductase, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	Get druggable targets OG5_129031	All targets in OG5_129031
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	Get druggable targets OG5_129031	All targets in OG5_129031
Leishmania donovani	3-oxoacyl-(acyl-carrier protein) reductase, putative	Get druggable targets OG5_129031	All targets in OG5_129031
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	Get druggable targets OG5_129031	All targets in OG5_129031
Cryptosporidium hominis	scully CG7113-PA	Get druggable targets OG5_129031	All targets in OG5_129031
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	Get druggable targets OG5_129031	All targets in OG5_129031
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	Get druggable targets OG5_129031	All targets in OG5_129031

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	hydroxysteroid (17-beta) dehydrogenase 10	252 aa	251 aa	24.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	histone deacetylase 1, putative	0.0780107	1	1
Trypanosoma brucei	histone deacetylase 4	0.0222538	0.23233	0.231084
Trypanosoma brucei	histone deacetylase 3	0.0222538	0.23233	0.231084
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0108665	0.0755467	0.0755467
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0290713	0.326193	0.3251
Entamoeba histolytica	histone deacetylase, putative	0.0780107	1	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.00656309	0.0162967	0.0162967
Loa Loa (eye worm)	glutamate receptor 2	0.00656309	0.0162967	0.0147005
Plasmodium vivax	PST-A protein	0.0733254	0.935491	0.915968
Schistosoma mansoni	glutamate receptor kainate	0.00656309	0.0162967	0.0147005
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Plasmodium falciparum	lysophospholipase, putative	0.0733254	0.935491	0.915968
Loa Loa (eye worm)	histone deacetylase 7A	0.0222538	0.23233	0.231084
Trypanosoma cruzi	histone deacetylase, putative	0.0222538	0.23233	0.231084
Echinococcus granulosus	histone deacetylase 7	0.0222538	0.23233	0.23233
Leishmania major	histone deacetylase, putative	0.0780107	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0733254	0.935491	0.935387
Schistosoma mansoni	glutamate receptor AMPA	0.00656309	0.0162967	0.0147005
Echinococcus multilocularis	mitogen activated protein kinase	0.0054971	0.00162001	0.00162001
Echinococcus multilocularis	histone deacetylase 1	0.0780107	1	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0225082	0.235832	0.235832
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0733254	0.935491	0.935387
Schistosoma mansoni	histone deacetylase 4 5	0.0222538	0.23233	0.231084
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.00656309	0.0162967	0.0162967
Giardia lamblia	Histone deacetylase	0.0780107	1	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054971	0.00162001	0.00162001
Schistosoma mansoni	histone deacetylase hda2	0.0222538	0.23233	0.231084
Echinococcus granulosus	nmda type glutamate receptor	0.0236918	0.252128	0.252128
Brugia malayi	Glutamate receptor 2 precursor	0.00656309	0.0162967	0.0147005
Toxoplasma gondii	histone deacetylase HDAC4	0.0222538	0.23233	0.231084
Schistosoma mansoni	histone deacetylase hda2	0.0222538	0.23233	0.231084
Trypanosoma brucei	histone deacetylase 1	0.0780107	1	1
Echinococcus multilocularis	glutamate receptor 2	0.00656309	0.0162967	0.0162967
Leishmania major	histone deacetylase, putative	0.0222538	0.23233	0.231084
Loa Loa (eye worm)	hypothetical protein	0.0780107	1	1
Toxoplasma gondii	histone deacetylase HDAC1	0.0222538	0.23233	0.231084
Echinococcus multilocularis	histone deacetylase 7	0.0222538	0.23233	0.23233
Echinococcus granulosus	histone deacetylase 6	0.0222538	0.23233	0.23233
Echinococcus granulosus	glutamate receptor 2	0.00780815	0.0334389	0.0334389
Leishmania major	histone deacetylase, putative	0.0222538	0.23233	0.231084
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0780107	1	1
Brugia malayi	histone deacetylase 11	0.0222538	0.23233	0.231084
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0733254	0.935491	0.935387
Trichomonas vaginalis	conserved hypothetical protein	0.0733254	0.935491	0.935387
Schistosoma mansoni	histone deacetylase	0.0780107	1	1
Loa Loa (eye worm)	histone deacetylase	0.0222538	0.23233	0.231084
Echinococcus granulosus	mitogen activated protein kinase	0.0054971	0.00162001	0.00162001
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0733254	0.935491	0.935387
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0323157	0.370863	0.369842
Trypanosoma brucei	monoglyceride lipase, putative	0.0733254	0.935491	0.935387
Schistosoma mansoni	histone deacetylase 1 2 3	0.0222538	0.23233	0.231084
Echinococcus granulosus	nmda type glutamate receptor	0.0225082	0.235832	0.235832
Echinococcus multilocularis	histone deacetylase 8	0.0222538	0.23233	0.23233
Echinococcus multilocularis	glutamate receptor NMDA	0.0212631	0.218689	0.218689
Plasmodium falciparum	esterase, putative	0.0733254	0.935491	0.915968
Schistosoma mansoni	glutamate receptor NMDA	0.00656309	0.0162967	0.0147005
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Echinococcus multilocularis	histone deacetylase 6	0.0222538	0.23233	0.23233
Schistosoma mansoni	glutamate receptor kainate	0.00656309	0.0162967	0.0147005
Plasmodium vivax	histone deacetylase 1, putative	0.0780107	1	1
Echinococcus granulosus	histone deacetylase 6	0.0222538	0.23233	0.23233
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.00780815	0.0334389	0.0334389
Echinococcus granulosus	histone deacetylase 6	0.0222538	0.23233	0.23233
Loa Loa (eye worm)	histone deacetylase 3	0.0780107	1	1
Loa Loa (eye worm)	histone deacetylase 1	0.0780107	1	1
Brugia malayi	Histone deacetylase family protein	0.0222538	0.23233	0.231084
Schistosoma mansoni	histone deacetylase	0.0780107	1	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0236918	0.252128	0.252128
Brugia malayi	Histone deacetylase 1	0.0780107	1	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0780107	1	1
Trypanosoma cruzi	monoglyceride lipase, putative	0.0733254	0.935491	0.935387
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0108665	0.0755467	0.0755467
Mycobacterium tuberculosis	Possible lysophospholipase	0.0733254	0.935491	0.5
Plasmodium falciparum	lysophospholipase, putative	0.0733254	0.935491	0.915968
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0222538	0.23233	0.231084
Toxoplasma gondii	histone deacetylase HDAC2	0.0780107	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0733254	0.935491	0.935387
Trypanosoma brucei	histone deacetylase 2	0.0222538	0.23233	0.231084
Trypanosoma cruzi	histone deacetylase, putative	0.0222538	0.23233	0.231084
Loa Loa (eye worm)	glutamate receptor 1	0.00656309	0.0162967	0.0147005
Echinococcus granulosus	histone deacetylase 3	0.0780107	1	1
Echinococcus multilocularis	glutamate receptor 2	0.00780815	0.0334389	0.0334389
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.00780815	0.0334389	0.0334389
Schistosoma mansoni	microsomal glutathione s-transferase	0.0108665	0.0755467	0.0740466
Toxoplasma gondii	histone deacetylase HDAC5	0.0222538	0.23233	0.231084
Toxoplasma gondii	histone deacetylase HDAC3	0.0780107	1	1
Echinococcus multilocularis	histone deacetylase	0.0222538	0.23233	0.23233
Echinococcus granulosus	histone deacetylase	0.0222538	0.23233	0.23233
Trypanosoma brucei	histone deacetylase, putative	0.0222538	0.23233	0.231084
Plasmodium falciparum	lysophospholipase, putative	0.0733254	0.935491	0.915968
Mycobacterium ulcerans	hypothetical protein	0.0733254	0.935491	0.5
Brugia malayi	Histone deacetylase family protein	0.0222538	0.23233	0.231084
Echinococcus multilocularis	histone deacetylase 3	0.0780107	1	1
Schistosoma mansoni	ATP-binding cassette transporter	0.00656309	0.0162967	0.0147005
Mycobacterium ulcerans	lysophospholipase	0.0733254	0.935491	0.5
Plasmodium falciparum	histone deacetylase 1	0.0780107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0222538	0.23233	0.231084
Echinococcus granulosus	histone deacetylase 8	0.0222538	0.23233	0.23233
Leishmania major	monoglyceride lipase, putative	0.0733254	0.935491	0.935387
Brugia malayi	histone deacetylase 3 (HD3)	0.0780107	1	1
Echinococcus granulosus	glutamate receptor NMDA	0.0212631	0.218689	0.218689
Echinococcus multilocularis	histone deacetylase 6	0.0222538	0.23233	0.23233
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0733254	0.935491	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.00656309	0.0162967	0.0147005
Trypanosoma cruzi	histone deacetylase, putative	0.0222538	0.23233	0.231084
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0222538	0.23233	0.5
Echinococcus granulosus	histone deacetylase 1	0.0780107	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0733254	0.935491	0.935387
Trichomonas vaginalis	conserved hypothetical protein	0.0733254	0.935491	0.935387
Trypanosoma cruzi	histone deacetylase, putative	0.0222538	0.23233	0.231084
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0780107	1	1
Toxoplasma gondii	MAPEG family protein	0.0108665	0.0755467	0.0740466
Trypanosoma cruzi	histone deacetylase 1, putative	0.0780107	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0780107	1	1
Brugia malayi	Glutamate receptor 1 precursor	0.00656309	0.0162967	0.0147005
Trypanosoma cruzi	histone deacetylase, putative	0.0222538	0.23233	0.231084
Leishmania major	histone deacetylase, putative	0.0780107	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0222538	0.23233	0.23233
Schistosoma mansoni	glutamate receptor kainate	0.00656309	0.0162967	0.0147005
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054971	0.00162001	0.00162001
Loa Loa (eye worm)	histone deacetylase 11	0.0222538	0.23233	0.231084
Trypanosoma brucei	monoglyceride lipase, putative	0.0733254	0.935491	0.935387
Trichomonas vaginalis	histone deacetylase, putative	0.0780107	1	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.00780815	0.0334389	0.0334389

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50	> 96 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.02571 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.02733 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
Ki (ADMET)	= 0.066 uM	Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)	ChEMBL.	8487254
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL2092739

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 1672350