TDR Targets

Basic information

Technical information

TDR Targets ID: 1111568
Name: 6-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]q uinolin-2-yl]quinoxaline
MW: 368.474 | Formula: C24H24N4
H donors: 0 H acceptors: 3 LogP: 4.36 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CCCN1CCc1ccc2c(c1)ccc(n2)c1ccc2c(c1)nccn2
InChi: 1S/C24H24N4/c1-17-3-2-13-28(17)14-10-18-4-7-21-19(15-18)5-8-22(27-21)20-6-9-23-24(16-20)26-12-11-25-23/h4-9,11-12,15-17H,2-3,10,13-14H2,1H3/t17-/m1/s1
InChiKey: PPMCUVCEZBSOGR-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

6-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-quinolyl]quinoxaline
6-[6-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-2-quinolyl]quinoxaline

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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)	hypothetical protein	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
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, 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
Echinococcus multilocularis	potassium voltage gated channel subfamily H	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
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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	geminin	0.0182	0.1855	0.1827
Schistosoma mansoni	kinase	0.0049	0.0421	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0313	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0158	0.1603	0.1574
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0099	0.1066
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0215	0.0181
Schistosoma mansoni	hypothetical protein	0.003	0.0215	0.0215
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0376	0.0376
Onchocerca volvulus		0.0158	0.1603	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.042	0.042
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.034	0.0306
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0215	1
Echinococcus granulosus	geminin	0.0182	0.1855	0.1827
Loa Loa (eye worm)	carboxylesterase	0.0158	0.1603	0.1603
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0344	0.1631
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0282	0.0282
Loa Loa (eye worm)	carboxylesterase	0.0937	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0035	0.0035
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0555	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0628	0.0628
Trypanosoma brucei	polo-like protein kinase	0.0096	0.093	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.004	0.004
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0158	0.1603	0.1603
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0376	0.0342
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0208	0.0208
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0063	0.0063
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0344	0.1631
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0408	0.2052
Brugia malayi	jmjC domain containing protein	0.0097	0.0941	0.0941
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.093	0.0898
Brugia malayi	MH2 domain containing protein	0.012	0.1187	0.1187
Plasmodium falciparum	phd finger protein, putative	0.003	0.0215	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0215	0.0215
Brugia malayi	PHD-finger family protein	0.003	0.0215	0.0215
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Loa Loa (eye worm)	hypothetical protein	0.0937	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0158	0.1603	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0158	0.1603	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0099	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0282	0.0282
Echinococcus multilocularis	acetylcholinesterase	0.0937	1	1
Schistosoma mansoni	hypothetical protein	0.0182	0.1855	0.1855
Schistosoma mansoni	acetylcholinesterase	0.0158	0.1603	0.1603
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0408	0.2052
Echinococcus granulosus	neuroligin	0.0158	0.1603	0.1574
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0282	0.0248
Giardia lamblia	PHD finger protein 15	0.003	0.0215	0.1393
Echinococcus multilocularis	lamin dm0	0.0029	0.0208	0.0173
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0215	0.0181
Echinococcus multilocularis	peregrin	0.003	0.0215	0.0181
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0158	0.1603	0.1574
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.093	0.093
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1187	0.1187
Schistosoma mansoni	ap endonuclease	0.0019	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0013	0.004	0.004
Toxoplasma gondii	exonuclease III APE	0.0019	0.0099	0.4613
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0035	0.0035
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.263	0.2604
Brugia malayi	Carboxylesterase family protein	0.0158	0.1603	0.1603
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0063	0.0063
Giardia lamblia	Kinase, PLK	0.0096	0.093	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0202	0.0202
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0937	1	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0046	0.0011
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0215	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.093	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0628	0.0628
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0453	0.0453
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.093	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0099	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0443	0.0443
Echinococcus granulosus	acetylcholinesterase	0.0937	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0158	0.1603	0.1574
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0099	0.5
Loa Loa (eye worm)	carboxylesterase	0.0158	0.1603	0.1603
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Onchocerca volvulus	Alhambra homolog	0.003	0.0215	0.0053
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.0726	0.0726
Echinococcus multilocularis	acetylcholinesterase	0.0937	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0158	0.1603	0.1574
Onchocerca volvulus		0.0158	0.1603	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0208	0.0208
Brugia malayi	hypothetical protein	0.0254	0.263	0.263
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0099	0.0099
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0376	0.0342
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0628	0.0595
Brugia malayi	RNA binding protein	0.0068	0.0628	0.0628
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0158	0.1603	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0099	0.0065
Echinococcus granulosus	lamin dm0	0.0029	0.0208	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.003	0.0215	0.0215
Schistosoma mansoni	hypothetical protein	0.0052	0.0453	0.0453
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.093	0.093
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0035	0.0035
Brugia malayi	jmjC domain containing protein	0.0036	0.0282	0.0282
Onchocerca volvulus		0.0052	0.0453	0.1762
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1187	0.1187
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0046	0.0046
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0628	0.0628
Schistosoma mansoni	ap endonuclease	0.0019	0.0099	0.0099
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0376	0.0376
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0628	0.0628
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0158	0.1603	0.1603
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0158	0.1603	0.1603
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0215	1
Brugia malayi	Bromodomain containing protein	0.003	0.0215	0.0215
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.093	0.5178
Echinococcus multilocularis	neuroligin	0.0158	0.1603	0.1574
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0046	0.0011
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0158	0.1603	0.1574
Echinococcus multilocularis	musashi	0.0029	0.0208	0.0173
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.093	0.093
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0453	0.0453
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0628	0.0628
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.0941	0.091
Brugia malayi	hypothetical protein	0.0158	0.1603	0.1603
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.093	0.0898
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0628	0.0628
Brugia malayi	Carboxylesterase family protein	0.0158	0.1603	0.1603
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Onchocerca volvulus		0.0158	0.1603	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0937	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0937	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0628	0.0628
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0158	0.1603	0.1603
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0937	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0628	0.0628
Echinococcus granulosus	para nitrobenzyl esterase	0.0158	0.1603	0.1574
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0282	0.0282
Echinococcus granulosus	lamin	0.0029	0.0208	0.0173
Echinococcus multilocularis	lamin	0.0029	0.0208	0.0173
Schistosoma mansoni	lamin	0.0029	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Schistosoma mansoni	gliotactin	0.0158	0.1603	0.1603
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0099	0.0099
Brugia malayi	Carboxylesterase family protein	0.0158	0.1603	0.1603
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.034	0.0306
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0158	0.1603	1
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0208	0.0208
Echinococcus granulosus	peregrin	0.003	0.0215	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0254	0.263	0.263
Echinococcus granulosus	intermediate filament protein	0.0029	0.0208	0.0173
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0282	0.0248
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.042	0.042
Echinococcus multilocularis	carboxylesterase 5A	0.0937	1	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.093	1
Onchocerca volvulus		0.0158	0.1603	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0158	0.1603	0.1603
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.093	1
Echinococcus granulosus	acetylcholinesterase	0.0937	1	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1603	0.1603
Mycobacterium ulcerans	carboxylesterase, LipT	0.0158	0.1603	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0208	0.0208
Brugia malayi	TAR-binding protein	0.0068	0.0628	0.0628
Onchocerca volvulus		0.0158	0.1603	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0099	0.4613
Brugia malayi	Carboxylesterase family protein	0.0937	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0158	0.1603	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.263	0.2604
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0628	0.0628
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0215	0.0215
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.0941	0.091
Schistosoma mansoni	lamin	0.0029	0.0208	0.0208
Brugia malayi	Carboxylesterase family protein	0.0158	0.1603	0.1603
Brugia malayi	intermediate filament protein	0.0029	0.0208	0.0208
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0628	0.0595
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.093	0.5525
Schistosoma mansoni	hypothetical protein	0.0182	0.1855	0.1855
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0099	0.4613

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8400 nM	Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 0.37 nM	Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 0.4 nM	Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay	ChEMBL.	21802950
Ki (binding)	= 1.7 nM	Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor	ChEMBL.	20457525
Ki (binding)	= 2.1 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: CHEMBL1083447

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 1111568