TDR Targets

Basic information

Technical information

TDR Targets ID: 1116680
Name: 2-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl )-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]qu inoline
MW: 422.586 | Formula: C24H30N4OS
H donors: 0 H acceptors: 2 LogP: 4.62 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CCCN1CCc1ccc2c(c1)ccc(n2)c1sc(nc1C)N1CCOCC1
InChi: 1S/C24H30N4OS/c1-17-4-3-10-27(17)11-9-19-5-7-21-20(16-19)6-8-22(26-21)23-18(2)25-24(30-23)28-12-14-29-15-13-28/h5-8,16-17H,3-4,9-15H2,1-2H3/t17-/m1/s1
InChiKey: CGUSMFXMNDINBL-QGZVFWFLSA-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

2-(4-methyl-2-morpholino-thiazol-5-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
2-(4-methyl-2-morpholino-5-thiazolyl)-6-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]quinoline

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	histamine receptor H3	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Rattus norvegicus	Histamine H3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	FXNA	0.0035	0.1073	0.1073
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0035	0.1073	0.1073
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1512	0.1512
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.005	0.179	0.2985
Leishmania major	hypothetical protein, conserved	0.0035	0.1073	0.5438
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0377	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1073	0.1073
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.4874	0.8837
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0377	0.187
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Echinococcus granulosus	geminin	0.0183	0.8111	0.8111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Leishmania major	glutaminyl cyclase, putative	0.0035	0.1073	0.5438
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0377	0.0377
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1073	0.1623
Echinococcus multilocularis	dna polymerase eta	0.0048	0.1689	0.1689
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0035	0.1073	0.5438
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0377	0.1017
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0035	0.1073	0.1073
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0217	0.0863
Brugia malayi	ImpB/MucB/SamB family protein	0.0048	0.1689	0.1689
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0377	0.1017
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0377	0.1017
Loa Loa (eye worm)	thioredoxin reductase	0.005	0.179	0.179
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1372	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0377	0.0377
Mycobacterium tuberculosis	Probable reductase	0.0115	0.4874	0.8837
Brugia malayi	nicalin	0.0035	0.1073	0.1073
Loa Loa (eye worm)	leucyl aminopeptidase	0.0035	0.1073	0.1073
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1073	0.1073
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0035	0.1073	0.5438
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0128	0.5487	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0377	0.1792
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0377	0.187
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.4874	0.8837
Toxoplasma gondii	thioredoxin reductase	0.005	0.179	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0017	0.0217	0.0863
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0377	0.0303
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0377	0.5
Leishmania major	trypanothione reductase	0.005	0.179	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1073	0.1073
Brugia malayi	leucyl aminopeptidase	0.0035	0.1073	0.1073
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0377	1
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0035	0.1073	1
Leishmania major	DNA polymerase eta, putative	0.0034	0.1004	0.5
Plasmodium vivax	glutathione reductase, putative	0.005	0.179	1
Toxoplasma gondii	hypothetical protein	0.0035	0.1073	0.5438
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0017	0.0217	0.0863
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0377	0.0377
Trypanosoma brucei	DNA polymerase eta, putative	0.0048	0.1689	0.9414
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0017	0.0217	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0128	0.5487	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0377	0.1792
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0377	0.0377
Trypanosoma cruzi	DNA polymerase eta, putative	0.0048	0.1689	0.9358
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0017	0.0217	0.0217
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0128	0.5487	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0377	0.0377
Trypanosoma cruzi	DNA polymerase eta, putative	0.0034	0.1004	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0377	0.0377
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0017	0.0217	0.0217
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0377	0.1017
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1231	0.1231
Brugia malayi	Thioredoxin reductase	0.005	0.179	0.179
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.4874	0.8837
Plasmodium vivax	thioredoxin reductase, putative	0.005	0.179	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0128	0.5487	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1372	1
Toxoplasma gondii	peptidase, M28 family protein	0.0035	0.1073	0.5438
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0017	0.0217	0.0217
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Plasmodium falciparum	glutathione reductase	0.005	0.179	1
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0222	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1708	0.1708
Brugia malayi	glutathione reductase	0.005	0.179	0.179
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1689	0.1689
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0035	0.1073	0.1073
Trypanosoma brucei	trypanothione reductase	0.005	0.179	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0034	0.1004	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0377	0.0377
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.1073	0.7408
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0222	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1708	0.1708
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1512	0.1512
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.4874	0.8837
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0017	0.0217	0.0863
Trypanosoma brucei	unspecified product	0.0021	0.0377	0.1792
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Schistosoma mansoni	hypothetical protein	0.0183	0.8111	0.8111
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0377	0.0377
Echinococcus multilocularis	geminin	0.0183	0.8111	0.8111
Loa Loa (eye worm)	hypothetical protein	0.0222	1	1
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0222	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.1073	0.7408
Echinococcus multilocularis	thioredoxin glutathione reductase	0.005	0.179	0.179
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0377	0.1792
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0377	0.1017
Treponema pallidum	NADH oxidase	0.0017	0.0217	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1073	0.1073
Trypanosoma brucei	glutaminyl cyclase, putative	0.0035	0.1073	0.5831
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0377	0.1792
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0377	0.0303
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0035	0.1073	0.1623
Schistosoma mansoni	DNA polymerase eta	0.0048	0.1689	0.1689
Plasmodium falciparum	thioredoxin reductase	0.005	0.179	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0377	0.1017
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0035	0.1073	0.1073
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0377	0.1385
Echinococcus granulosus	dna polymerase eta	0.0048	0.1689	0.1689
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.1073	0.7408
Trypanosoma cruzi	trypanothione reductase, putative	0.005	0.179	1
Leishmania major	DNA polymerase eta, putative	0.0048	0.1689	0.9358
Loa Loa (eye worm)	glutathione reductase	0.005	0.179	0.179
Schistosoma mansoni	nicalin (M28 family)	0.0035	0.1073	0.1073
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0222	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1512	0.1512
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0035	0.1073	0.1073
Echinococcus granulosus	thioredoxin glutathione reductase	0.005	0.179	0.179
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1512	0.1512
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.4874	0.8837
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0035	0.1073	0.1073
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0035	0.1073	0.7408
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0035	0.1073	0.1073
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0035	0.1073	0.1073
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0017	0.0217	0.0217
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1073	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0217	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0017	0.0217	0.5
Schistosoma mansoni	hypothetical protein	0.0183	0.8111	0.8111

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20400 nM	Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 0.56 nM	Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 0.56 nM	Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 2.9 nM	Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 5.1 uM	Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells	ChEMBL.	20457525

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: CHEMBL1086561

Bibliographic References

2 literature references were 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 1116680