Detailed information for compound 14085

Basic information

Technical information
  • TDR Targets ID: 14085
  • Name: 5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridi n-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole -1-carboxamide
  • MW: 428.407 | Formula: C22H19F3N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c1cc(c(c2)C)C(F)(F)F)Nc1ccc(nc1)Oc1cccnc1C
  • InChi: 1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
  • InChiKey: ZETBBVYSBABLHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trifluoromethyl)indoline-1-carboxamide
  • 5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trifluoromethyl)-1-indolinecarboxamide
  • SB 243213
  • C11743

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus serotonin receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis aminopeptidase N 0.012 0.0542 0.0542
Schistosoma mansoni furin-1 (S08 family) 0.0515 0.4488 0.4576
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi G-protein coupled receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide receptor A26 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Schistosoma mansoni biogenic amine receptor 0.0067 0.0005 0.0005
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni retinoblastoma binding protein 0.007 0.0043 0.0044
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus epidermal growth factor receptor 0.0122 0.0562 0.0562
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus tm gpcr rhodopsin 0.0067 0.0005 0.0005
Brugia malayi neuroendocrine convertase 1 precursor 0.0915 0.8483 0.865
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus G protein coupled receptor 139 0.0067 0.0005 0.0005
Brugia malayi Dopamine receptor protein 2 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Echinococcus granulosus peptide allatostatin:somatostatin 0.0067 0.0005 0.0005
Echinococcus multilocularis g protein coupled receptor 0.0067 0.0005 0.0005
Brugia malayi Dopamine receptor protein 1 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0583 0.5165 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide Y receptor 0.0067 0.0005 0.0005
Schistosoma mansoni biogenic amine (5HT) receptor 0.0521 0.4548 0.4638
Schistosoma mansoni amine GPCR 0.0067 0.0005 0.0005
Brugia malayi sulfakinin receptor protein 0.0067 0.0005 0.0005
Echinococcus multilocularis fmrfamide receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0171 0.1045 0.1066
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi Peptidase family M1 containing protein 0.012 0.0542 0.0553
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0067 0.0005 0.0005
Brugia malayi Serotonin receptor 0.0622 0.5558 0.5667
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0067 0.0005 0.0005
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0067 0.0005 0.0005
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0074 0.0079 0.008
Schistosoma mansoni histamine h1 receptor 0.0067 0.0005 0.0005
Schistosoma mansoni neuropeptide F-like receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis g protein coupled receptor 0.0067 0.0005 0.0005
Brugia malayi Furin-like cysteine rich region family protein 0.0122 0.0562 0.0573
Loa Loa (eye worm) peptidase family M1 containing protein 0.0097 0.0313 0.0319
Echinococcus granulosus neuroendocrine convertase 2 0.0767 0.701 0.701
Echinococcus granulosus furin 0.1047 0.9807 0.9807
Echinococcus granulosus hypothetical protein 0.09 0.8334 0.8334
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Echinococcus granulosus neuropeptide receptor 0.0216 0.1501 0.1501
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Schistosoma mansoni amine GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) TK/EGFR protein kinase 0.0122 0.0562 0.0573
Echinococcus granulosus g protein coupled receptor 0.0067 0.0005 0.0005
Trichomonas vaginalis hypothetical protein 0.0229 0.1629 0.3154
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.7669 0.7669
Echinococcus granulosus biogenic amine 5HT receptor 0.0521 0.4548 0.4548
Echinococcus granulosus 7TM GPCR rhodopsin 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptides capa receptor 0.0067 0.0005 0.0005
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0252 0.1862 0.3605
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide FF receptor 2 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Brugia malayi neuropeptide F receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0067 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0122 0.0562 0.0573
Onchocerca volvulus 0.0067 0.0005 0.0086
Brugia malayi proprotein convertase 2 0.0767 0.701 0.7148
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi ORL1-like opioid receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Trichomonas vaginalis retinoblastoma binding protein, putative 0.007 0.0043 0.0083
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0583 0.5165 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis g protein coupled receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide Y receptor 0.0067 0.0005 0.0005
Brugia malayi putative neuropeptide receptor 0.0067 0.0005 0.0005
Schistosoma mansoni opsin-like receptor 0.0067 0.0005 0.0005
Schistosoma mansoni neuropeptide receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) G-protein coupled receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide Y receptor 0.0067 0.0005 0.0005
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni growth hormone secretagogue receptor 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0067 0.0005 0.0005
Echinococcus multilocularis epidermal growth factor receptor 0.0122 0.0562 0.0562
Echinococcus granulosus neuropeptides capa receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide receptor 0.0067 0.0005 0.0005
Brugia malayi follicle stimulating hormone receptor 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide s receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis dro:myosuppressin receptor 0.0067 0.0005 0.0005
Schistosoma mansoni amine GPCR 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide s receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide receptor 0.0216 0.1501 0.1501
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni neuropeptide receptor 0.0216 0.1501 0.153
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Loa Loa (eye worm) hypothetical protein 0.0488 0.4215 0.4298
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus neuropeptide receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis somatostatin receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.007 0.0043 0.0044
Schistosoma mansoni neuropeptide receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis G protein coupled receptor 139 0.0216 0.1501 0.1501
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Echinococcus granulosus g protein coupled receptor 0.0067 0.0005 0.0005
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0067 0.0005 0.0005
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis serotonin receptor 0.0214 0.1475 0.1475
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0067 0.0005 0.0005
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0067 0.0005 0.0005
Echinococcus granulosus allatostatin A receptor 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Brugia malayi AKH receptor 0.0067 0.0005 0.0005
Echinococcus granulosus tm gpcr rhodopsin 0.0067 0.0005 0.0005
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus multilocularis serotonin receptor 0.0214 0.1475 0.1475
Onchocerca volvulus 0.012 0.0542 1
Schistosoma mansoni neuropeptide F-like receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) melatonin receptor type 1A 0.0067 0.0005 0.0005
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi larval opioid receptor 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) G-protein coupled receptor 0.0067 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus dro:myosuppressin receptor 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Echinococcus granulosus alpha 1A adrenergic receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Onchocerca volvulus 0.0067 0.0005 0.0086
Schistosoma mansoni opsin-like receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0229 0.1629 0.1661
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0252 0.1862 0.3605
Echinococcus granulosus biogenic amine 5HT receptor 0.0214 0.1475 0.1475
Echinococcus multilocularis neuropeptides capa receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0583 0.5165 0.5165
Brugia malayi Melatonin receptor type 1A 0.0067 0.0005 0.0005
Echinococcus granulosus wd40 repeat 0.007 0.0043 0.0043
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0085 0.0188 0.0192
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) neuropeptide F receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis orexin receptor type 2 0.0067 0.0005 0.0005
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0229 0.1629 0.3154
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.1047 0.9807 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0074 0.0079 0.0152
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi neuropeptide F receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0067 0.0005 0.0005
Schistosoma mansoni amine GPCR 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Loa Loa (eye worm) endoprotease bli-4 0.1047 0.9807 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.1047 0.9807 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0108 0.0418 0.0426
Giardia lamblia High cysteine membrane protein Group 2 0.0303 0.237 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) TYRA-2 protein 0.0067 0.0005 0.0005
Brugia malayi celfurPC protein 0.0818 0.7518 0.7666
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni amine GPCR 0.0067 0.0005 0.0005
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0067 0.0005 0.0005
Loa Loa (eye worm) proprotein convertase 2 0.0303 0.2368 0.2415
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0067 0.0005 0.0005
Onchocerca volvulus 0.0067 0.0005 0.0086
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0067 0.0005 0.0005
Schistosoma mansoni opsin-like receptor 0.0067 0.0005 0.0005
Brugia malayi putative neuropeptide receptor NPR1 0.0067 0.0005 0.0005
Echinococcus multilocularis allatostatin A receptor 0.0067 0.0005 0.0005
Schistosoma mansoni alpha-1 adrenergic receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0521 0.4548 0.4548
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide Y receptor 0.0067 0.0005 0.0005
Onchocerca volvulus Neuropeptide F receptor homolog 0.0067 0.0005 0.0086
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus granulosus aminopeptidase N 0.012 0.0542 0.0542
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis g-protein coupled receptor 0.0067 0.0005 0.0005
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0067 0.0005 0.0005
Schistosoma mansoni adenoreceptor 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1629 0.3154
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0214 0.1475 0.1504
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Loa Loa (eye worm) neuropeptide F receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.007 0.0043 0.0044
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Brugia malayi GnHR receptor homolog 0.0067 0.0005 0.0005
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0303 0.2368 0.4585
Schistosoma mansoni biogenic amine receptor 0.0067 0.0005 0.0005
Echinococcus granulosus rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0303 0.2368 0.2415
Echinococcus multilocularis fmrfamide receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis sex peptide receptor 0.0067 0.0005 0.0005
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide receptor A26 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptide FF receptor 2 0.0067 0.0005 0.0005
Echinococcus multilocularis G-protein coupled receptor, putative 0.0067 0.0005 0.0005
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis neuropeptides capa receptor 0.0067 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0067 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.007 0.0043 0.0083
Echinococcus granulosus fmrfamide receptor 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis rhodopsin orphan GPCR 0.0067 0.0005 0.0005
Echinococcus multilocularis wd40 repeat 0.007 0.0043 0.0043
Brugia malayi Tachykinin-like peptides receptor 99D 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0214 0.1475 0.1504
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0067 0.0005 0.0005
Echinococcus granulosus g-protein coupled receptor 0.0067 0.0005 0.0005
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0583 0.5165 0.5165
Echinococcus granulosus sex peptide receptor 0.0067 0.0005 0.0005
Brugia malayi G protein-coupled receptor F59B2.13 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Schistosoma mansoni myosin xvIII 0.0067 0.0005 0.0005
Echinococcus granulosus g protein coupled receptor 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0067 0.0005 0.0005
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0067 0.0005 0.0005
Brugia malayi endoprotease bli-4 precursor 0.1047 0.9807 1
Brugia malayi RE15519p 0.0067 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0067 0.0005 0.0005
Echinococcus multilocularis 0.0818 0.7518 0.7518
Brugia malayi Dopamine receptor 0.0067 0.0005 0.0005
Echinococcus granulosus somatostatin receptor 0.0067 0.0005 0.0005
Schistosoma mansoni neuropeptide receptor 0.0067 0.0005 0.0005
Echinococcus granulosus orexin receptor type 2 0.0067 0.0005 0.0005
Brugia malayi hypothetical protein 0.0067 0.0005 0.0005
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0067 0.0005 0.0086
Onchocerca volvulus 0.0067 0.0005 0.0086
Echinococcus granulosus tachykinin peptides receptor 99D 0.0067 0.0005 0.0005
Brugia malayi G-protein coupled receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis neuroendocrine convertase 2 0.0767 0.701 0.701
Brugia malayi G protein-coupled receptor 0.0067 0.0005 0.0005
Echinococcus granulosus Furin 1 0.0303 0.2368 0.2368
Schistosoma mansoni biogenic amine receptor 0.0067 0.0005 0.0005
Schistosoma mansoni neuropeptide f receptor 76f 0.0067 0.0005 0.0005
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0067 0.0005 0.0005
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1067 1 1
Brugia malayi Serotonin receptor 0.0067 0.0005 0.0005
Echinococcus multilocularis Furin 1 0.0303 0.2368 0.2368
Schistosoma mansoni biogenic amine (5HT) receptor 0.0214 0.1475 0.1504

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -20 % Reversal of 5HT2C-mediated reduction of food consumption in Sprague-Dawley rat by orally dosed 10 mg/kg (R)-9-Ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one hfdrochloric acid salt at 3 mg/kg ChEMBL. 17315987
Activity (functional) = 4 % Reversal of 5HT2C-mediated reduction of food consumption in Sprague-Dawley rat by orally dosed 10 mg/kg (R)-9-Ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one hydrochloric acid salt at 30 mg/kg ChEMBL. 17315987
Activity (functional) = 6 % Reversal of 5HT2C-mediated reduction of food consumption in Sprague-Dawley rat by orally dosed 10 mg/kg (R)-9-Ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one hfdrochloric acid salt at 10 mg/kg ChEMBL. 17315987
Activity (functional) = 17 % Reduction of food consumption in Sprague-Dawley rat at 30 mg/kg, po after 20 hrs by operant feeding assay ChEMBL. 17315987
IC50 (binding) = 0.7 nM Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell ChEMBL. 18602261
IC50 (binding) = 32.4 nM Displacement of [3H]ketanserin from human cloned 5HT2A receptor ChEMBL. 18602261
IC50 (binding) = 667 nM Displacement of [3H]LSD from human cloned 5HT6 receptor ChEMBL. 18602261
IC50 (binding) > 1000 nM Displacement of [3H]spiperone from human cloned dopamine D4 receptor ChEMBL. 18602261
IC50 (binding) > 1000 nM Displacement of [3H]spiperone from human cloned dopamine D3 receptor ChEMBL. 18602261
IC50 (binding) > 1000 nM Displacement of [3H]spiperone from human cloned dopamine D2 receptor ChEMBL. 18602261
IC50 (binding) > 1000 nM Displacement of [3H]LSD from human cloned 5HT7 receptor ChEMBL. 18602261
IC50 (binding) > 1000 nM Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor ChEMBL. 18602261
IC50 (ADMET) = 23 uM Inhibition of heterologously expressed human cytochrome P450 2C9 ChEMBL. 10737744
IC50 (ADMET) = 23 uM Inhibition of heterologously expressed human cytochrome P450 2C9 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 1A2 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 2C19 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 2D6 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 3A4 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 1A2 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 2C19 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 2D6 ChEMBL. 10737744
IC50 (ADMET) > 100 uM Inhibition of heterologously expressed human cytochrome P450 3A4 ChEMBL. 10737744
ID50 (functional) = 0.7 % Dose of compound required to reverse mCPP (7 mg/kg i.p.) induced hypolocomotion by 50% ChEMBL. 16168649
ID50 (functional) = 0.7 mg kg-1 Dose required to reverse mCPP induced hypolocomotion in rat after oral administration. ChEMBL. 10737744
ID50 (functional) = 1 mg kg-1 Dose required to reverse mCPP induced hypolocomotion by 50% at 7 mg/kg, ip administration 30 min pretest ChEMBL. 10969986
Ki (binding) = -9 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]-mesulergine as radioligand. ChEMBL. 10737744
Ki (binding) = -9 Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]-mesulergine ChEMBL. 10969986
Ki (binding) = -7 Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]-5-HT as radioligand. ChEMBL. 10737744
Ki (binding) = -7 Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]-5-HT ChEMBL. 10969986
Ki (binding) = -6.8 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]-ketanserin as radioligand. ChEMBL. 10737744
Ki (binding) = -6.8 Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]-ketanserin ChEMBL. 10969986
Ki (binding) = 6.8 Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin ChEMBL. 16168649
Ki (binding) = 7 Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT ChEMBL. 16168649
Ki (binding) = 9 Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine ChEMBL. 16168649
Ki (binding) = 9 Binding affinity at 5HT2C receptor ChEMBL. 18602261
Log Ki (binding) = 6.8 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]-ketanserin as radioligand. ChEMBL. 10737744
Log Ki (binding) = 6.8 Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]-ketanserin ChEMBL. 10969986
Log Ki (binding) = 6.8 Binding affinity for human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin ChEMBL. 16168649
Log Ki (binding) = 7 Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]-5-HT as radioligand. ChEMBL. 10737744
Log Ki (binding) = 7 Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]-5-HT ChEMBL. 10969986
Log Ki (binding) = 7 Binding affinity for human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT ChEMBL. 16168649
Log Ki (binding) = 9 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]-mesulergine as radioligand. ChEMBL. 10737744
Log Ki (binding) = 9 Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]-mesulergine ChEMBL. 10969986
Log Ki (binding) = 9 Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine ChEMBL. 16168649
Selectivity (binding) = 100 Selectivity index determined from the binding affinities of 5-HT2C and 5-HT2B. ChEMBL. 10737744
Selectivity (binding) = 100 Selectivity expressed as ratio of serotonin 5-HT2C receptor over serotonin 5-HT2B receptor ChEMBL. 10969986
Selectivity (binding) = 160 Selectivity index determined from binding affinities of 5-HT2C and 5-HT2A. ChEMBL. 10737744
Selectivity (binding) = 160 Selectivity expressed as ratio of serotonin 5-HT2C receptor over serotonin 5-HT2A receptor ChEMBL. 10969986

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

Bibliographic References

5 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.