TDR Targets

Basic information

Technical information

TDR Targets ID: 1111848
Name: 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-( 6-methyl-[1,3]thiazolo[2,3-e][1,2,4]triazol-5 -yl)quinoline
MW: 377.506 | Formula: C21H23N5S
H donors: 0 H acceptors: 3 LogP: 4.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CCCN1CCc1ccc2c(c1)ccc(n2)c1sc2n(c1C)ncn2
InChi: 1S/C21H23N5S/c1-14-4-3-10-25(14)11-9-16-5-7-18-17(12-16)6-8-19(24-18)20-15(2)26-21(27-20)22-13-23-26/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m1/s1
InChiKey: BCSPALWWQLYRIR-CQSZACIVSA-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

6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(6-methylthiazolo[2,3-e][1,2,4]triazol-5-yl)quinoline
6-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-2-(6-methyl-5-thiazolo[2,3-e][1,2,4]triazolyl)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
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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 japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	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
Loa Loa (eye worm)	hypothetical protein	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
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 mansoni	voltage-gated potassium channel	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
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
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0104	0.0365
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0244	0.068	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0987	0.2835	1
Plasmodium vivax	hypothetical protein, conserved	0.0244	0.068	0.5
Mycobacterium ulcerans	monoamine oxidase	0.0244	0.068	0.0233
Schistosoma mansoni	amine oxidase	0.0244	0.068	0.2401
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0012	0.0042
Schistosoma mansoni	BC026374 protein (S09 family)	0.0167	0.0458	0.1615
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0244	0.068	0.2401
Mycobacterium ulcerans	dehydrogenase	0.0244	0.068	0.0233
Echinococcus multilocularis	carboxylesterase 5A	0.0987	0.2835	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0244	0.068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Echinococcus granulosus	carboxylesterase 5A	0.0987	0.2835	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0167	0.0458	0.1615
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0244	0.068	0.2401
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0095	0.2076
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0167	0.0458	0.1615
Schistosoma mansoni	acetylcholinesterase	0.0167	0.0458	0.1615
Onchocerca volvulus		0.0244	0.068	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0987	0.2835	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0987	0.2835	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0086	0.0305
Trichomonas vaginalis	spcc417.12 protein, putative	0.0167	0.0458	1
Echinococcus multilocularis		0.0244	0.068	0.2401
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0167	0.0458	0.1615
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0095	0.2076
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Schistosoma mansoni	amine oxidase	0.0244	0.068	0.2401
Loa Loa (eye worm)	carboxylesterase	0.0167	0.0458	0.1615
Schistosoma mansoni	gliotactin	0.0167	0.0458	0.1615
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0244	0.068	0.0233
Loa Loa (eye worm)	carboxylesterase	0.0987	0.2835	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0167	0.0458	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0244	0.068	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0012	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0167	0.0458	1
Brugia malayi	Carboxylesterase family protein	0.0167	0.0458	0.1615
Echinococcus granulosus	BC026374 protein S09 family	0.0167	0.0458	0.1615
Echinococcus granulosus	acetylcholinesterase	0.0987	0.2835	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0012	0.0042
Brugia malayi	SWIRM domain containing protein	0.0244	0.068	0.2401
Brugia malayi	hypothetical protein	0.0167	0.0458	0.1615
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.3461	1	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0244	0.068	0.2401
Leishmania major	UDP-galactopyranose mutase	0.0244	0.068	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0012	0.0042
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0167	0.0458	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0244	0.068	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0012	0.0042
Loa Loa (eye worm)	carboxylesterase	0.0167	0.0458	0.1615
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0244	0.068	0.5
Brugia malayi	hypothetical protein	0.0244	0.068	0.2401
Echinococcus multilocularis	acetylcholinesterase	0.0987	0.2835	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0244	0.068	0.0252
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0167	0.0458	0.1615
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0104	0.0365
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0115	0.0407
Brugia malayi	amine oxidase, flavin-containing family protein	0.0244	0.068	0.2401
Plasmodium falciparum	protoporphyrinogen oxidase	0.0244	0.068	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0104	0.0365
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0012	0.0042
Loa Loa (eye worm)	acetylcholinesterase 1	0.0987	0.2835	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.3217	0.9294	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0244	0.068	0.2401
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0167	0.0458	0.1615
Toxoplasma gondii	histone lysine-specific demethylase	0.0244	0.068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0244	0.068	0.5
Brugia malayi	Carboxylesterase family protein	0.0987	0.2835	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Brugia malayi	Carboxylesterase family protein	0.0167	0.0458	0.1615
Mycobacterium tuberculosis	Possible oxidoreductase	0.0244	0.068	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0987	0.2835	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0244	0.068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0042
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0244	0.068	0.2401
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0244	0.068	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0244	0.068	0.2401
Echinococcus granulosus	para nitrobenzyl esterase	0.0167	0.0458	0.1615
Echinococcus granulosus	acetylcholinesterase	0.0987	0.2835	1
Mycobacterium ulcerans	oxidoreductase	0.0244	0.068	0.0233
Echinococcus multilocularis	neuroligin	0.0167	0.0458	0.1615
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0115	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0458	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0244	0.068	0.2401
Brugia malayi	Carboxylesterase family protein	0.0167	0.0458	0.1615
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0012	0.0042
Echinococcus granulosus	neuroligin	0.0167	0.0458	0.1615
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0167	0.0458	0.1615
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0244	0.068	0.5
Brugia malayi	Carboxylesterase family protein	0.0167	0.0458	0.1615
Plasmodium vivax	hypothetical protein, conserved	0.0244	0.068	0.5
Brugia malayi	Carboxylesterase family protein	0.0987	0.2835	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0104	0.0365

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2800 nM	Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 0.1 nM	Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 0.1 nM	Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 0.25 nM	Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 0.71 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: CHEMBL1084383

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 1111848