duloxetine [Ligand Id: 202] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1175 (Cymbalta, Duloxetine, LY-248686, LY248686)
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  • H3 receptor/Histamine H3 receptor in Human [ChEMBL: CHEMBL264] [GtoPdb: 264] [UniProtKB: Q9Y5N1]
  • H3 receptor/Histamine H3 receptor in Rat [ChEMBL: CHEMBL4124] [GtoPdb: 264] [UniProtKB: Q9QYN8]
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  • NET/Norepinephrine transporter in Human [ChEMBL: CHEMBL222] [GtoPdb: 926] [UniProtKB: P23975]
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  • Serine hydroxymethyltransferase, mitochondrial in Human [ChEMBL: CHEMBL4295747] [UniProtKB: P34897]
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  • Nav1.5/Sodium channel protein type V alpha subunit in Human [ChEMBL: CHEMBL1980] [GtoPdb: 582] [UniProtKB: Q14524]
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  • Cav1.2/Voltage-gated L-type calcium channel alpha-1C subunit in Human [ChEMBL: CHEMBL1940] [GtoPdb: 529] [UniProtKB: Q13936]
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  • Kv7.1/Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) in Human [ChEMBL: CHEMBL2221347] [GtoPdb: 560] [UniProtKB: P15382P51787]
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  • Kv4.3/Voltage-gated potassium channel subunit Kv4.3 in Human [ChEMBL: CHEMBL1964] [GtoPdb: 554] [UniProtKB: Q9UK17]
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  • 5-HT2A receptor in Human [GtoPdb: 6] [UniProtKB: P28223]
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  • 5-HT2C receptor in Human [GtoPdb: 8] [UniProtKB: P28335]
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  • 5-HT6 receptor in Human [GtoPdb: 11] [UniProtKB: P50406]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
DAT/Dopamine transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL238] [GtoPdb: 927] [UniProtKB: Q01959]
ChEMBL Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis B 6.32 pKi 484 nM Ki ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
ChEMBL Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay B 6.36 pKi 435 nM Ki Bioorg Med Chem Lett (2010) 20: 3788-3792 [PMID:20471260]
ChEMBL Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells B 6.36 pKi 435 nM Ki Bioorg Med Chem Lett (2008) 18: 2562-2566 [PMID:18387300]
ChEMBL Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting B 6.36 pKi 435 nM Ki Bioorg Med Chem Lett (2009) 19: 5078-5081 [PMID:19647430]
ChEMBL Inhibition constant against dopamine transporter B 6.43 pKi 370 nM Ki J Med Chem (2005) 48: 6523-6543 [PMID:16220969]
ChEMBL Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane B 6.5 pKi 316.23 nM Ki Bioorg Med Chem Lett (2013) 23: 1456-1461 [PMID:23347683]
ChEMBL Inhibition of DAT B 6.6 pKi 251.19 nM Ki Bioorg Med Chem Lett (2009) 19: 4630-4633 [PMID:19592243]
ChEMBL Ability to inhibit the reuptake of dopamine at human dopamine transporter B 6.62 pKi 240 nM Ki Bioorg Med Chem Lett (2003) 13: 4477-4480 [PMID:14643350]
ChEMBL Ability to inhibit [3H]WIN-35428 binding to cloned human dopamine (DA) transporter B 6.62 pKi 240 nM Ki Bioorg Med Chem Lett (2004) 14: 3481-3486 [PMID:15177457]
ChEMBL Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes B 6 pIC50 >1000 nM IC50 Bioorg Med Chem Lett (2010) 20: 2809-2812 [PMID:20378347]
ChEMBL Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay B 6.01 pIC50 977 nM IC50 ACS Med Chem Lett (2014) 5: 999-1004 [PMID:25221656]
ChEMBL Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay B 6.01 pIC50 977 nM IC50 Bioorg Med Chem Lett (2014) 24: 3234-3237 [PMID:24974340]
ChEMBL Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells B 6.06 pIC50 870 nM IC50 Bioorg Med Chem Lett (2006) 16: 4349-4353 [PMID:16750363]
ChEMBL Inhibition of DA transporter expressed in HEK293 cells B 6.06 pIC50 870 nM IC50 Bioorg Med Chem Lett (2006) 16: 4345-4348 [PMID:16750359]
ChEMBL Inhibition of [3H]DA from human DAT expressed in HEK293 cells B 6.06 pIC50 870 nM IC50 Bioorg Med Chem Lett (2007) 17: 2022-2025 [PMID:17267217]
ChEMBL Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter B 6.18 pIC50 660 nM IC50 J Med Chem (2008) 51: 7265-7272 [PMID:18954038]
ChEMBL Inhibition of human DAT B 6.18 pIC50 660 nM IC50 Bioorg Med Chem Lett (2008) 18: 1346-1349 [PMID:18207394]
ChEMBL Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells B 6.23 pIC50 590 nM IC50 Bioorg Med Chem Lett (2009) 19: 2829-2834 [PMID:19359175]
DAT/Dopamine transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL338] [GtoPdb: 927] [UniProtKB: P23977]
ChEMBL Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry B 6.43 pIC50 370 nM IC50 Bioorg Med Chem Lett (2009) 19: 58-61 [PMID:19038547]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform F 5 pIC50 10000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) cells stable expressing hERG measured using IonWorks Barracuda automated patch clamp platform F 5.2 pIC50 6309.57 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay F 5.3 pIC50 5011.87 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
H3 receptor/Histamine H3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL264] [GtoPdb: 264] [UniProtKB: Q9Y5N1]
ChEMBL Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells B 5.3 pKi >5000 nM Ki J Med Chem (2010) 53: 7869-7873 [PMID:20945906]
H3 receptor/Histamine H3 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4124] [GtoPdb: 264] [UniProtKB: Q9QYN8]
ChEMBL Displacement of [3H]N-R-methylhistamine from rat H3 receptor B 5.3 pKi >5000 nM Ki J Med Chem (2010) 53: 7869-7873 [PMID:20945906]
NET/Norepinephrine transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL222] [GtoPdb: 926] [UniProtKB: P23975]
ChEMBL Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting B 7.35 pKi 45 nM Ki Bioorg Med Chem Lett (2009) 19: 5078-5081 [PMID:19647430]
ChEMBL Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay B 7.35 pKi 45 nM Ki Bioorg Med Chem Lett (2010) 20: 3788-3792 [PMID:20471260]
ChEMBL Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells B 7.35 pKi 45 nM Ki Bioorg Med Chem Lett (2008) 18: 2562-2566 [PMID:18387300]
ChEMBL Inhibition constant against norepinephrine transporter B 7.8 pKi 16 nM Ki J Med Chem (2005) 48: 6523-6543 [PMID:16220969]
ChEMBL Inhibition of NET B 8.1 pKi 7.94 nM Ki Bioorg Med Chem Lett (2009) 19: 4630-4633 [PMID:19592243]
ChEMBL Ability to inhibit the reuptake of NE at human norepinephrine transporter B 8.12 pKi 7.5 nM Ki Bioorg Med Chem Lett (2003) 13: 4477-4480 [PMID:14643350]
ChEMBL Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) transporter B 8.13 pKi 7.45 nM Ki Bioorg Med Chem Lett (2004) 14: 3481-3486 [PMID:15177457]
ChEMBL Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis B 8.17 pKi 6.7 nM Ki ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
GtoPdb - - 8.22 pKi 5.97 nM Ki Bioorg Med Chem Lett (2012) 22: 7219-22 [PMID:23084899]
ChEMBL Inhibition of human NET B 8.22 pKi 5.97 nM Ki Bioorg Med Chem Lett (2012) 22: 7219-7222 [PMID:23084899]
ChEMBL Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay B 6.29 pIC50 515 nM IC50 ACS Med Chem Lett (2014) 5: 999-1004 [PMID:25221656]
ChEMBL Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay B 6.29 pIC50 515 nM IC50 Bioorg Med Chem Lett (2014) 24: 3234-3237 [PMID:24974340]
ChEMBL Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis B 7.54 pIC50 29 nM IC50 ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
ChEMBL Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells B 7.72 pIC50 19 nM IC50 Bioorg Med Chem Lett (2006) 16: 4349-4353 [PMID:16750363]
ChEMBL Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells B 7.72 pIC50 19 nM IC50 Bioorg Med Chem Lett (2006) 16: 4345-4348 [PMID:16750359]
ChEMBL Inhibition of [3H]NA from human NET expressed in HEK293 cells B 7.72 pIC50 19 nM IC50 Bioorg Med Chem Lett (2007) 17: 2022-2025 [PMID:17267217]
ChEMBL Inhibition of human NET B 8.05 pIC50 8.9 nM IC50 Bioorg Med Chem Lett (2008) 18: 1346-1349 [PMID:18207394]
ChEMBL Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter B 8.05 pIC50 8.9 nM IC50 J Med Chem (2008) 51: 7265-7272 [PMID:18954038]
ChEMBL Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells B 8.3 pIC50 5 nM IC50 Bioorg Med Chem Lett (2009) 19: 2829-2834 [PMID:19359175]
ChEMBL Inhibition of human NET transfected in MDCK-Net6 cells B 8.4 pIC50 4 nM IC50 Bioorg Med Chem Lett (2010) 20: 2809-2812 [PMID:20378347]
ChEMBL Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells B 8.4 pIC50 4 nM IC50 Bioorg Med Chem Lett (2009) 19: 2464-2467 [PMID:19329313]
ChEMBL Inhibition of norepinephrine uptake at human NET expressed in MDCK cells B 8.4 pIC50 4 nM IC50 Bioorg Med Chem Lett (2008) 18: 4929-4931 [PMID:18771916]
ChEMBL Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake B 8.8 pIC50 1.58 nM IC50 Bioorg Med Chem Lett (2013) 23: 1456-1461 [PMID:23347683]
Serine hydroxymethyltransferase, mitochondrial in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4295747] [UniProtKB: P34897]
ChEMBL Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay B 5.16 pIC50 6918.31 nM IC50 WO-2016085990-A1. Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity (null)
SERT/Serotonin transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL228] [GtoPdb: 928] [UniProtKB: P31645]
GtoPdb - - 8.3 pKi 5 nM Ki Bioorg Med Chem Lett (2008) 18: 2562-6 [PMID:18387300]
ChEMBL Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay B 8.3 pKi 5 nM Ki Bioorg Med Chem Lett (2010) 20: 3788-3792 [PMID:20471260]
ChEMBL Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells B 8.3 pKi 5 nM Ki Bioorg Med Chem Lett (2008) 18: 2562-2566 [PMID:18387300]
ChEMBL Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting B 8.3 pKi 5 nM Ki Bioorg Med Chem Lett (2009) 19: 5078-5081 [PMID:19647430]
ChEMBL Inhibition constant against serotonin transporter B 8.34 pKi 4.6 nM Ki J Med Chem (2005) 48: 6523-6543 [PMID:16220969]
ChEMBL Ability to inhibit the reuptake of 5-HT at human serotonin transporter B 9.1 pKi 0.8 nM Ki Bioorg Med Chem Lett (2003) 13: 4477-4480 [PMID:14643350]
ChEMBL Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter B 9.1 pKi 0.79 nM Ki Bioorg Med Chem Lett (2004) 14: 3481-3486 [PMID:15177457]
ChEMBL Inhibition of SERT B 9.3 pKi 0.5 nM Ki Bioorg Med Chem Lett (2009) 19: 4630-4633 [PMID:19592243]
ChEMBL Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis B 9.62 pKi 0.24 nM Ki ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
ChEMBL Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay B 7.98 pIC50 10.4 nM IC50 ACS Med Chem Lett (2014) 5: 999-1004 [PMID:25221656]
ChEMBL Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay B 7.98 pIC50 10.4 nM IC50 Bioorg Med Chem Lett (2014) 24: 3234-3237 [PMID:24974340]
ChEMBL Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter B 8.18 pIC50 6.6 nM IC50 J Med Chem (2008) 51: 7265-7272 [PMID:18954038]
ChEMBL Inhibition of human SERT B 8.18 pIC50 6.6 nM IC50 Bioorg Med Chem Lett (2008) 18: 1346-1349 [PMID:18207394]
ChEMBL Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells B 8.22 pIC50 6 nM IC50 Bioorg Med Chem Lett (2006) 16: 4349-4353 [PMID:16750363]
ChEMBL Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells B 8.22 pIC50 6 nM IC50 Bioorg Med Chem Lett (2006) 16: 4345-4348 [PMID:16750359]
ChEMBL Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells B 8.22 pIC50 6 nM IC50 Bioorg Med Chem Lett (2007) 17: 2022-2025 [PMID:17267217]
ChEMBL Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells B 8.4 pIC50 4 nM IC50 Bioorg Med Chem Lett (2009) 19: 2829-2834 [PMID:19359175]
ChEMBL Inhibition of human SERT expressed in human JAR cells B 8.52 pIC50 3 nM IC50 Bioorg Med Chem Lett (2010) 20: 2809-2812 [PMID:20378347]
ChEMBL Inhibition of serotonin uptake at human SERT expressed in human JAR cells B 8.52 pIC50 3 nM IC50 Bioorg Med Chem Lett (2009) 19: 2464-2467 [PMID:19329313]
ChEMBL Inhibition of serotonin uptake at human SERT expressed in JAR cells B 8.52 pIC50 3 nM IC50 Bioorg Med Chem Lett (2008) 18: 4929-4931 [PMID:18771916]
ChEMBL Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis B 8.64 pIC50 2.3 nM IC50 ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
ChEMBL Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake B 9.5 pIC50 0.32 nM IC50 Bioorg Med Chem Lett (2013) 23: 1456-1461 [PMID:23347683]
SERT/Serotonin transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL313] [GtoPdb: 928] [UniProtKB: P31652]
ChEMBL Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry B 8.34 pKi 4.6 nM Ki Bioorg Med Chem Lett (2009) 19: 58-61 [PMID:19038547]
ChEMBL Displacement of [3H]-citalopram from Sprague-Dawley rat brain SERT after 1 hr B 10.09 pKi 0.08 nM Ki ACS Med Chem Lett (2013) 4: 560-564 [PMID:24900709]
Nav1.5/Sodium channel protein type V alpha subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1980] [GtoPdb: 582] [UniProtKB: Q14524]
ChEMBL Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform F 4.8 pIC50 15848.93 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform F 5.1 pIC50 7943.28 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6184] [UniProtKB: Q63380]
ChEMBL Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry B 7.8 pKi 16 nM Ki Bioorg Med Chem Lett (2009) 19: 58-61 [PMID:19038547]
ChEMBL Inhibition of rat NET B 8.41 pKi 3.9 nM Ki Bioorg Med Chem Lett (2012) 22: 7219-7222 [PMID:23084899]
ChEMBL Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex B 8.52 pKi 3 nM Ki J Med Chem (2010) 53: 7869-7873 [PMID:20945906]
Cav1.2/Voltage-gated L-type calcium channel alpha-1C subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1940] [GtoPdb: 529] [UniProtKB: Q13936]
ChEMBL Inhibition of long-lasting type calcium current (hICa) in Chinese Hamster Ovary (CHO) cells expressing hCav1.2 measured using IonWorks Quattro automated patch clamp platform F 4 pIC50 100000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
ChEMBL Inhibition of long-lasting type calcium current (ICaL) in HEK293 cells (alpha1C/beta2a/alpha2delta1) cells measured using IonWorks Barracuda automated patch clamp platform F 4.6 pIC50 25118.86 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Kv7.1/Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2221347] [GtoPdb: 560] [UniProtKB: P15382P51787]
ChEMBL Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells expressing hKvLQT1/hminK measured using IonWorks Quattro automated patch clamp platform F 5 pIC50 10000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
Kv4.3/Voltage-gated potassium channel subunit Kv4.3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1964] [GtoPdb: 554] [UniProtKB: Q9UK17]
ChEMBL Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWorks Quattro automated patch clamp platform F 4 pIC50 100000 nM IC50 J Pharmacol Toxicol Methods (2014) 70: 246-254 [PMID:25087753]
5-HT2A receptor in Human [GtoPdb: 6] [UniProtKB: P28223]
GtoPdb - - 6.3 pKi - - - Neuropsychopharmacology (2001) 25: 871-80 [PMID:11750180]
5-HT2C receptor in Human [GtoPdb: 8] [UniProtKB: P28335]
GtoPdb - - 6 pKi - - - Neuropsychopharmacology (2001) 25: 871-80 [PMID:11750180]
5-HT6 receptor in Human [GtoPdb: 11] [UniProtKB: P50406]
GtoPdb - - 6.4 pKi - - - Neuropsychopharmacology (2001) 25: 871-80 [PMID:11750180]

ChEMBL data shown on this page come from version 33:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]