TDR Targets

Basic information

Technical information

TDR Targets ID: 212591
Name: 2-(4-methylpiperazin-1-yl)quinoxaline
MW: 228.293 | Formula: C13H16N4
H donors: 0 H acceptors: 2 LogP: 1.48 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1cnc2c(n1)cccc2
InChi: 1S/C13H16N4/c1-16-6-8-17(9-7-16)13-10-14-11-4-2-3-5-12(11)15-13/h2-5,10H,6-9H2,1H3
InChiKey: HNDAZSYDBSRFST-UHFFFAOYSA-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

2-(4-methyl-1-piperazinyl)quinoxaline
2-(4-methylpiperazino)quinoxaline

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 3A, ionotropic	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H4	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 3 (5-HT3) receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	Serotonin 3 (5-HT3) receptor	483 aa	503 aa	22.3 %
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	Serotonin 3 (5-HT3) receptor	483 aa	387 aa	25.6 %
Onchocerca volvulus	Putative zinc finger protein	Serotonin 3 (5-HT3) receptor	483 aa	489 aa	25.8 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	Serotonin 3 (5-HT3) receptor	483 aa	478 aa	25.1 %
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	Serotonin 3 (5-HT3) receptor	483 aa	484 aa	26.0 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	Serotonin 3 (5-HT3) receptor	483 aa	457 aa	26.7 %
Onchocerca volvulus		Serotonin 3 (5-HT3) receptor	483 aa	489 aa	31.3 %
Brugia malayi	Cation transporter family protein	5-hydroxytryptamine (serotonin) receptor 3A, ionotropic	484 aa	469 aa	28.6 %
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	Serotonin 3 (5-HT3) receptor	483 aa	457 aa	26.9 %
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Serotonin 3 (5-HT3) receptor	483 aa	445 aa	25.6 %
Onchocerca volvulus		Serotonin 3 (5-HT3) receptor	483 aa	452 aa	29.2 %
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	Serotonin 3 (5-HT3) receptor	483 aa	470 aa	26.8 %
Onchocerca volvulus		Serotonin 3 (5-HT3) receptor	483 aa	461 aa	24.3 %
Drosophila melanogaster	nicotinic Acetylcholine Receptor alpha2	Serotonin 3 (5-HT3) receptor	483 aa	541 aa	25.5 %
Onchocerca volvulus	39S ribosomal protein L13, mitochondrial homolog	Serotonin 3 (5-HT3) receptor	483 aa	490 aa	31.0 %
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative	Serotonin 3 (5-HT3) receptor	483 aa	457 aa	24.7 %
Brugia malayi	Cation transporter family protein	Serotonin 3 (5-HT3) receptor	483 aa	507 aa	28.2 %
Onchocerca volvulus		Serotonin 3 (5-HT3) receptor	483 aa	473 aa	27.5 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	Serotonin 3 (5-HT3) receptor	483 aa	463 aa	26.8 %
Onchocerca volvulus	Large subunit GTPase 1 homolog	Serotonin 3 (5-HT3) receptor	483 aa	394 aa	19.3 %
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	Serotonin 3 (5-HT3) receptor	483 aa	514 aa	23.2 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	Serotonin 3 (5-HT3) receptor	483 aa	388 aa	21.9 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type des-2 homolog	Serotonin 3 (5-HT3) receptor	483 aa	464 aa	24.8 %
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-3 precursor, putative	Serotonin 3 (5-HT3) receptor	483 aa	505 aa	21.2 %
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	Serotonin 3 (5-HT3) receptor	483 aa	445 aa	25.4 %
Onchocerca volvulus		Serotonin 3 (5-HT3) receptor	483 aa	477 aa	26.6 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Serotonin 3 (5-HT3) receptor	483 aa	465 aa	27.3 %
Echinococcus multilocularis	nAChR subunit	Serotonin 3 (5-HT3) receptor	483 aa	495 aa	24.2 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Serotonin 3 (5-HT3) receptor	483 aa	482 aa	25.1 %
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	Serotonin 3 (5-HT3) receptor	483 aa	470 aa	27.7 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	Serotonin 3 (5-HT3) receptor	483 aa	482 aa	23.9 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Serotonin 3 (5-HT3) receptor	483 aa	465 aa	27.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1	0.0047	0.003	0.0053
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.0867	0.2221
Onchocerca volvulus		0.0421	0.175	1
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0875	0.3842	1
Loa Loa (eye worm)	alpha-L-fucosidase	0.0529	0.2249	1
Schistosoma mansoni	carbonic anhydrase	0.0349	0.142	0.6284
Schistosoma mansoni	alpha-l-fucosidase	0.0529	0.2249	1
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Leishmania major	carbonic anhydrase family protein, putative	0.0349	0.142	0.576
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0249	0.0958	0.0942
Plasmodium vivax	RNA helicase-1, putative	0.0249	0.0958	1
Echinococcus granulosus	carbonic anhydrase	0.0229	0.0867	0.2221
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0249	0.0958	0.2459
Loa Loa (eye worm)	hypothetical protein	0.0047	0.003	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0047	0.003	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0867	0.3857
Trichomonas vaginalis	conserved hypothetical protein	0.2212	1	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0423	0.176	0.7825
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.0867	0.3807
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0423	0.176	0.7825
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0867	0.3857
Leishmania major	carbonic anhydrase-like protein	0.0423	0.176	1
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0486	0.2051	0.1854
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0249	0.0958	0.5399
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0249	0.0958	0.5
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0249	0.0958	0.2459
Mycobacterium ulcerans	alpha-L-fucosidase	0.0875	0.3842	0.3831
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0232	0.0882	0.0865
Schistosoma mansoni	mannosyl-oligosaccharide alpha-12-mannosidase	0.0047	0.003	0.0053
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0229	0.0867	0.3807
Echinococcus multilocularis	mannosyl oligosaccharide 1,2 alpha mannosidase	0.0047	0.003	0.0031
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.0867	0.2221
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0249	0.0958	0.2459
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0875	0.3842	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0423	0.176	0.7807
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0249	0.0958	0.2459
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0067	0.0122	0.0595
Onchocerca volvulus	Putative sulfate transporter	0.0421	0.175	1
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Echinococcus multilocularis	endoplasmic reticulum mannosyl oligosaccharide	0.0047	0.003	0.0031
Echinococcus granulosus	carbonic anhydrase II	0.0423	0.176	0.4555
Chlamydia trachomatis	sulfate transporter	0.0067	0.0122	0.5
Trypanosoma brucei	carbonic anhydrase-like protein	0.0423	0.176	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.0958	0.4261
Schistosoma mansoni	mannosidase alpha class 2a	0.0066	0.0119	0.0451
Brugia malayi	Alpha-L-fucosidase family protein	0.0529	0.2249	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0249	0.0958	0.5399
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.0867	0.3807
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0067	0.0122	0.0595
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0232	0.0882	0.0865
Mycobacterium ulcerans	carbonic anhydrase	0.0349	0.142	0.1404
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0249	0.0958	0.0581
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Mycobacterium leprae	Probable transmembrane transport protein	0.0486	0.2051	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0423	0.176	1
Loa Loa (eye worm)	glycosyl hydrolase family 38 protein	0.0044	0.0018	0.0081
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.0867	0.3807
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0423	0.176	0.7807
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.2004	0.904	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0423	0.176	0.7807
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.0867	0.3807
Schistosoma mansoni	carbonic anhydrase-related	0.0229	0.0867	0.3807
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0249	0.0958	0.4215
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Entamoeba histolytica	carbonic anhydrase, putative	0.0349	0.142	1
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.2212	1	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0249	0.0958	1
Plasmodium falciparum	carbonic anhydrase	0.0229	0.0867	0.8912
Toxoplasma gondii	hypothetical protein	0.0229	0.0867	0.8912
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0018	0.0081
Brugia malayi	Glycosyl hydrolases family 38 protein	0.0066	0.0119	0.0451
Echinococcus granulosus	carbonic anhydrase	0.0229	0.0867	0.2221
Echinococcus multilocularis	carbonic anhydrase	0.0229	0.0867	0.2221
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0249	0.0958	0.5429
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0423	0.176	0.7807
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0694	0.3011	0.2973
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Echinococcus granulosus	carbonic anhydrase	0.0229	0.0867	0.2221
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0249	0.0958	0.5399
Echinococcus multilocularis	transfer RNA-Trp	0.0047	0.003	0.0031
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0067	0.0122	0.0104
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0249	0.0958	1
Mycobacterium ulcerans	integral membrane transporter	0.0067	0.0122	0.0104
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0067	0.0122	0.0595
Schistosoma mansoni	hypothetical protein	0.0229	0.0867	0.3807
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0229	0.0867	0.3807
Echinococcus multilocularis	alpha mannosidase 2	0.0066	0.0119	0.0263
Schistosoma mansoni	carbonic anhydrase	0.0229	0.0867	0.3807
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0229	0.0867	0.3807
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0423	0.176	1
Brugia malayi	eukaryotic initiation factor 4A	0.0249	0.0958	0.4215
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0229	0.0867	0.3857
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.003	0.0012
Echinococcus granulosus	mannosyl oligosaccharide 12 alpha mannosidase	0.0047	0.003	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0119	0.0528
Trichomonas vaginalis	endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative	0.0047	0.003	0.0012
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0249	0.0958	0.4215
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0067	0.0122	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0867	0.3857
Trichomonas vaginalis	mannosyl-oligosaccharide alpha-1,2-mannosidase, putative	0.0047	0.003	0.0012
Loa Loa (eye worm)	mannosidase	0.0047	0.003	0.0133
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0249	0.0958	0.0942
Treponema pallidum	ATP-dependent RNA helicase	0.0249	0.0958	0.5
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0249	0.0958	0.0942
Echinococcus granulosus	endoplasmic reticulum mannosyl oligosaccharide	0.0047	0.003	0.0031
Echinococcus multilocularis	carbonic anhydrase II	0.0423	0.176	0.4555

Activities

Activity type	Activity value	Assay description	Source	Reference
Behavior (functional)	0	The stimulation of cardiac 5-HT3 receptors evaluated by using von Bezold-Jarisch reflex test in urethane-anesthetized rats; pure agonist	ChEMBL.	9357534
EC50 (functional)	= 510 nM	Effective concentration for uptake of [14C]-guanidinium on NG108-15 cells	ChEMBL.	9357534
Efficacy (functional)	0	Agonist/antagonist activity by observing the uptake of [14C]guanidinium, on the neuroblastoma-glioma hybrid NG108-15 cells; pure agonist	ChEMBL.	9357534
IC50 (binding)	= 22 nM	Inhibition of [3H]-BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cortical homogenate.	ChEMBL.	9357534
IC50 (binding)	= 22 nM	Inhibition of [3H]-BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cortical homogenate.	ChEMBL.	9357534
ID50 (functional)	= 60 ug kg-1	Dose required to stimulate cardiac 5-HT3 receptors evaluated by using von Bezold-Jarisch reflex test in urethane-anesthetized rats after intravenous administration	ChEMBL.	9357534
ID50 (functional)	= 60 ug kg-1	Dose required to stimulate cardiac 5-HT3 receptors evaluated by using von Bezold-Jarisch reflex test in urethane-anesthetized rats after intravenous administration	ChEMBL.	9357534
Ki (binding)	= -6.05	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells	ChEMBL.	18357976
Ki (binding)	= 8.33	Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine	ChEMBL.	23006041
Ki (binding)	= 1.06 uM	Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique	ChEMBL.	21955944
Log Ki (binding)	= 6.05	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells	ChEMBL.	18357976

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: CHEMBL123137
PubChem: 10656971

Bibliographic References

4 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 212591