TDR Targets

Basic information

Technical information

TDR Targets ID: 188653
Name: (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-ox o-3H-benzimidazol-1-yl)piperidine-1-carboxyla te
MW: 429.854 | Formula: C21H20ClN3O5
H donors: 1 H acceptors: 3 LogP: 3.71 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC(CC1)n1c(O)nc2c1cccc2)OCc1cc2OCOc2cc1Cl
InChi: 1S/C21H20ClN3O5/c22-15-10-19-18(29-12-30-19)9-13(15)11-28-21(27)24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(25)26/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
InChiKey: HLZHNRNWOPIWCL-UHFFFAOYSA-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

4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinecarboxylic acid (6-chloro-1,3-benzodioxol-5-yl)methyl ester
4-(2-keto-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (6-chloro-1,3-benzodioxol-5-yl)methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	tachykinin receptor 2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D5	Starlite/ChEMBL	References
Homo sapiens	translocator protein (18kDa)	Starlite/ChEMBL	References
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	melatonin receptor 1A	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 2	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 1A	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B		References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D		References
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Dopamine receptor protein 1	Get druggable targets OG5_134111	All targets in OG5_134111
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Get druggable targets OG5_141128	All targets in OG5_141128
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Brugia malayi	Serotonin/octopamine receptor family protein 7	Get druggable targets OG5_141128	All targets in OG5_141128
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Brugia malayi	TspO/MBR family protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	ko:K04165 Oamb gene product from transcript, putative	Get druggable targets OG5_141128	All targets in OG5_141128
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Mycobacterium ulcerans	tryptophan-rich sensory protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Echinococcus granulosus	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134111	All targets in OG5_134111
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	peripheral-type benzodiazepine receptor	Get druggable targets OG5_129542	All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	AT19640p	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	390 aa	335 aa	21.8 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 2	617 aa	638 aa	32.5 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	DNA gyrase subunit B	0.0506	0.021	1
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.0506	0.021	1
Schistosoma mansoni	amine GPCR	0.0442	0.0137	0.0137
Trypanosoma brucei	developmentally regulated phosphoprotein	0.9104	1	1
Mycobacterium tuberculosis	Possible two component sensor kinase	0.0506	0.021	0.5
Brugia malayi	Endoplasmin precursor	0.0506	0.021	0.021
Mycobacterium ulcerans	putative regultory protein	0.0506	0.021	1
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0506	0.021	0.5
Loa Loa (eye worm)	TOPoisomerase family member	0.0506	0.021	0.021
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0506	0.021	0.5
Plasmodium falciparum	endoplasmin, putative	0.0506	0.021	0.5
Loa Loa (eye worm)	endoplasmin	0.0506	0.021	0.021
Mycobacterium tuberculosis	Conserved protein	0.0506	0.021	0.5
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.0506	0.021	0.5
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.3689	0.3834	1
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0506	0.021	1
Brugia malayi	heat shock protein 90	0.0506	0.021	0.021
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0506	0.021	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0506	0.021	0.5
Mycobacterium tuberculosis	Probable sensor protein KdpD	0.0506	0.021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0542	0.0251	0.0251
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.3183	0.3258	0.3113
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0506	0.021	0.5
Plasmodium falciparum	heat shock protein 90	0.0506	0.021	0.5
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.0506	0.021	1
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.0506	0.021	1
Echinococcus multilocularis	heat shock protein	0.0506	0.021	0.021
Treponema pallidum	chemotaxis histidine kinase (cheA)	0.0506	0.021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0088	0.0088
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.9104	1	1
Mycobacterium tuberculosis	Possible two component system response sensor kinase membrane associated PhoR	0.0506	0.021	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0506	0.021	0.5
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0506	0.021	0.5
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0506	0.021	0.5
Echinococcus granulosus	heat shock protein	0.0506	0.021	0.021
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.3183	0.3258	0.3113
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.0506	0.021	1
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0506	0.021	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0399	0.0088	0.0088
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0506	0.021	0.5
Plasmodium falciparum	DNA topoisomerase 2	0.0506	0.021	0.5
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0506	0.021	0.021
Entamoeba histolytica	heat shock protein 90, putative	0.0506	0.021	0.5
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.3183	0.3258	0.8409
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.0506	0.021	0.5
Entamoeba histolytica	DNA topoisomerase II, putative	0.0506	0.021	0.5
Mycobacterium tuberculosis	Two component sensor kinase [second part]	0.0506	0.021	0.5
Mycobacterium leprae	Probable two-component sensor kinase	0.0506	0.021	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0506	0.021	0.5
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0506	0.021	0.5
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.0506	0.021	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0399	0.0088	0.0088
Chlamydia trachomatis	DNA gyrase subunit B	0.0506	0.021	0.5
Mycobacterium tuberculosis	Two component sensory transduction histidine kinase MtrB	0.0506	0.021	0.5
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0506	0.021	0.021
Mycobacterium ulcerans	two component sensor kinase MprB	0.0506	0.021	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0506	0.021	0.5
Mycobacterium tuberculosis	Probable two component sensor kinase	0.0506	0.021	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.9104	1	1
Loa Loa (eye worm)	hypothetical protein	0.0506	0.021	0.021
Plasmodium vivax	DNA topoisomerase II, putative	0.0506	0.021	0.5
Trichomonas vaginalis	receptor histidine kinase, putative	0.0506	0.021	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase TrcS	0.0506	0.021	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0506	0.021	0.5
Giardia lamblia	Pms1-like protein	0.0506	0.021	0.5
Leishmania major	developmentally regulated phosphoprotein-like protein	0.9104	1	1
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0506	0.021	0.021
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0506	0.021	0.5
Mycobacterium tuberculosis	Possible two component sensor kinase TcrY	0.0506	0.021	0.5
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.0506	0.021	0.5
Schistosoma mansoni	endoplasmin	0.0506	0.021	0.021
Trichomonas vaginalis	endoplasmin, putative	0.0506	0.021	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0506	0.021	0.5
Loa Loa (eye worm)	hypothetical protein	0.0506	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0088	0.0088
Plasmodium vivax	DNA gyrase subunit B, putative	0.0506	0.021	0.5
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.3183	0.3258	0.3113
Schistosoma mansoni	pyruvate dehydrogenase	0.8598	0.9423	0.9423
Echinococcus granulosus	tm gpcr rhodopsin	0.0667	0.0393	0.0393
Schistosoma mansoni	heat shock protein	0.0506	0.021	0.021
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0506	0.021	0.5
Mycobacterium ulcerans	two component regulator - sensor kinase	0.0506	0.021	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.9104	1	1
Loa Loa (eye worm)	hypothetical protein	0.9104	1	1
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.9104	1	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0506	0.021	1
Plasmodium falciparum	DNA topoisomerase VI, b subunit, putative	0.0506	0.021	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0506	0.021	0.5
Mycobacterium tuberculosis	Two component sensor kinase MprB	0.0506	0.021	0.5
Schistosoma mansoni	heat shock protein	0.0506	0.021	0.021
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0506	0.021	1
Brugia malayi	Probable DNA topoisomerase II	0.0506	0.021	0.021
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0506	0.021	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0667	0.0393	0.0393
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0506	0.021	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0506	0.021	0.5
Trichomonas vaginalis	receptor histidine kinase, putative	0.0506	0.021	0.5
Schistosoma mansoni	endoplasmin	0.0506	0.021	0.021
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.9104	1	1
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0506	0.021	0.5
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0506	0.021	1
Schistosoma mansoni	pyruvate dehydrogenase	0.8598	0.9423	0.9423
Loa Loa (eye worm)	heat shock protein 90	0.0506	0.021	0.021
Brugia malayi	Dopamine receptor protein 1	0.0542	0.0251	0.0251
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0506	0.021	0.5
Plasmodium vivax	endoplasmin, putative	0.0506	0.021	0.5
Echinococcus granulosus	heat shock protein 90	0.0506	0.021	0.021
Schistosoma mansoni	DNA topoisomerase II	0.0506	0.021	0.021
Mycobacterium leprae	Probable two component sensor kinase MprB	0.0506	0.021	0.5
Trichomonas vaginalis	sensor histidine kinase, putative	0.0506	0.021	0.5
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0506	0.021	0.021
Echinococcus multilocularis	heat shock protein 90	0.0506	0.021	0.021
Plasmodium falciparum	DNA gyrase subunit B	0.0506	0.021	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 147 nM	Binding affinity against mu-opiate receptor (human) using [3H]-DAMGO radioligand	ChEMBL.	11585443
IC50 (binding)	= 147 nM	Binding affinity against mu opiate receptor	ChEMBL.	11585444
IC50 (binding)	= 147 nM	Binding affinity against mu-opiate receptor (human) using [3H]-DAMGO radioligand	ChEMBL.	11585443
IC50 (binding)	= 147 nM	Binding affinity against mu opiate receptor	ChEMBL.	11585444
IC50 (binding)	= 284 nM	Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand	ChEMBL.	11585443
IC50 (binding)	= 284 nM	Binding affinity against opioid receptor kappa 1 by using [3H]-U-69,593 as radioligand	ChEMBL.	11585444
IC50 (binding)	= 284 nM	Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand	ChEMBL.	11585443
IC50 (binding)	= 284 nM	Binding affinity against opioid receptor kappa 1 by using [3H]-U-69,593 as radioligand	ChEMBL.	11585444
IC50 (binding)	= 708 nM	Binding affinity against 5-hydroxytryptamine 1B receptor	ChEMBL.	11585444
IC50 (binding)	= 708 nM	Binding affinity against 5-hydroxytryptamine 1B receptor	ChEMBL.	11585444
IC50 (binding)	= 1040 nM	Binding affinity for peripheral benzodiazepine receptor	ChEMBL.	11585444
IC50 (binding)	= 1040 nM	Binding affinity for peripheral benzodiazepine receptor	ChEMBL.	11585444
IC50 (binding)	= 1340 nM	Inhibition of alpha1 adrenergic receptor	ChEMBL.	11585444
IC50 (binding)	= 1340 nM	Inhibition of alpha1 adrenergic receptor	ChEMBL.	11585444
IC50 (binding)	= 1740 nM	Binding affinity against melatonin receptor type 1A	ChEMBL.	11585444
IC50 (binding)	= 1740 nM	Binding affinity against melatonin receptor type 1A	ChEMBL.	11585444
IC50 (binding)	= 1780 nM	Inhibition of human adenosine A3 receptor	ChEMBL.	11585444
IC50 (binding)	= 1780 nM	Inhibition of human adenosine A3 receptor	ChEMBL.	11585444
IC50 (binding)	= 2220 nM	Inhibition of human V1A vasopressin receptor	ChEMBL.	11585444
IC50 (binding)	= 2220 nM	Inhibition of human V1A vasopressin receptor	ChEMBL.	11585444
IC50 (binding)	= 2380 nM	Binding affinity against Cl ionophore receptor	ChEMBL.	11585444
IC50 (binding)	= 2530 nM	Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand	ChEMBL.	11585443
IC50 (binding)	= 2530 nM	Inhibtion of ligand binding to human delta opioid receptor.	ChEMBL.	11585444
IC50 (binding)	= 2530 nM	Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand	ChEMBL.	11585443
IC50 (binding)	= 2530 nM	Inhibtion of ligand binding to human delta opioid receptor.	ChEMBL.	11585444
IC50 (binding)	= 2640 nM	Binding affinity against A1 adenosine receptor	ChEMBL.	11585444
IC50 (binding)	= 2640 nM	Binding affinity against A1 adenosine receptor	ChEMBL.	11585444
IC50 (binding)	= 3020 nM	Binding affinity against norepinephrine transporter	ChEMBL.	11585444
IC50 (binding)	= 3020 nM	Binding affinity against norepinephrine transporter	ChEMBL.	11585444
IC50 (binding)	= 4420 nM	Binding affinity against tachykinin receptor 2	ChEMBL.	11585444
IC50 (binding)	= 4420 nM	Binding affinity against tachykinin receptor 2	ChEMBL.	11585444
IC50 (binding)	= 4650 nM	Inhibition of human 5-hydroxytryptamine 1A receptor	ChEMBL.	11585444
IC50 (binding)	= 4650 nM	Inhibition of human 5-hydroxytryptamine 1A receptor	ChEMBL.	11585444
IC50 (binding)	= 4890 nM	Inhibition of human dopamine receptor D5	ChEMBL.	11585444
IC50 (binding)	= 4890 nM	Inhibition of human dopamine receptor D5	ChEMBL.	11585444
IC50 (binding)	= 7580 nM	Inhibition of human dopamine receptor D1	ChEMBL.	11585444
IC50 (binding)	= 7580 nM	Inhibition of human dopamine receptor D1	ChEMBL.	11585444
logD (ADMET)	= 4.2	Partition coefficient (logD7.4)	ChEMBL.	11585443
S	< 10 uM	Solubility (phosphate buffered saline)	ChEMBL.	11585443

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.

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External resources for this compound

ChEMBL: CHEMBL115444
PubChem: 11059058

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 188653