paroxetine [Ligand Id: 4790] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL490 ((-)3s,4r-paroxetine, Arketis, Arotin, Besitram, BRL 29060, BRL-29060, Casbol, Daparox, Fg-7051, Frosinor, Motivan, Parogen, Paroxetina, Paroxetine, Paxpar, Xetanor) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| 5-HT1A receptor/5-hydroxytryptamine receptor 1A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL214] [GtoPdb: 1] [UniProtKB: P08908] | ||||||||
| ChEMBL | Binding affinity to 5HT1A receptor | B | 4.5 | pKd | 31622.78 | nM | Kd | J Med Chem (2009) 52: 6107-6125 [PMID:19754201] |
| ChEMBL | Binding affinity to 5HT1A receptor | B | 4.52 | pKd | 30000 | nM | Kd | J Med Chem (2009) 52: 6107-6125 [PMID:19754201] |
| 5-HT1A receptor/5-hydroxytryptamine receptor 1A in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL273] [GtoPdb: 1] [UniProtKB: P19327] | ||||||||
| ChEMBL | Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes | B | 6 | pIC50 | >1000 | nM | IC50 | J Med Chem (2003) 46: 5512-5532 [PMID:14640559] |
| 5-HT2A receptor/5-hydroxytryptamine receptor 2A in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL322] [GtoPdb: 6] [UniProtKB: P14842] | ||||||||
| ChEMBL | Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes | B | 6 | pIC50 | >1000 | nM | IC50 | J Med Chem (2003) 46: 5512-5532 [PMID:14640559] |
| 5-HT6 receptor/5-hydroxytryptamine receptor 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3371] [GtoPdb: 11] [UniProtKB: P50406] | ||||||||
| ChEMBL | Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis | B | 9.22 | pKi | 0.6 | nM | Ki | Eur J Med Chem (2024) 275: 116601-116601 [PMID:38901106] |
| ChEMBL | Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis | F | 8.15 | pIC50 | 7 | nM | IC50 | Eur J Med Chem (2024) 275: 116601-116601 [PMID:38901106] |
| ABCB1/ATP-dependent translocase ABCB1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
| ChEMBL | TP_TRANSPORTER: cell accumulation of calcein in L-MDR1 cells | F | 4.53 | pIC50 | 29800 | nM | IC50 | J Pharmacol Exp Ther (2003) 305: 197-204 [PMID:12649369] |
| beta adrenergic receptor kinase 1/Beta-adrenergic receptor kinase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4079] [GtoPdb: 1466] [UniProtKB: P25098] | ||||||||
| ChEMBL | Binding affinity to full length human GRK2 by Thermofluor thermal shift assay | B | 5.53 | pKd | 2980 | nM | Kd | Bioorg Med Chem Lett (2020) 30: 127602-127602 [PMID:33038544] |
| ChEMBL | Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method | B | 5.86 | pIC50 | 1380 | nM | IC50 | J Med Chem (2016) 59: 3793-3807 [PMID:27050625] |
| ChEMBL | Inhibition of GRK2 (unknown origin) | B | 5.86 | pIC50 | 1380 | nM | IC50 | J Med Chem (2017) 60: 3052-3069 [PMID:28323425] |
| ChEMBL | Inhibition of human GRK2 | B | 5.86 | pIC50 | 1380 | nM | IC50 | Eur J Med Chem (2022) 243: 114668-114668 [PMID:36055000] |
| ChEMBL | Inhibition of human GRK2 S670A mutant preincubated for 30 mins using tubulin as substrate followed by ATP addition | B | 5.96 | pIC50 | 1100 | nM | IC50 | J Med Chem (2016) 59: 3793-3807 [PMID:27050625] |
| ChEMBL | Inhibition of GRK2 (unknown origin) | B | 5.96 | pIC50 | 1100 | nM | IC50 | J Med Chem (2021) 64: 1283-1345 [PMID:33481605] |
| Beta-adrenergic receptor kinase 1 in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3711550] [UniProtKB: P21146] | ||||||||
| ChEMBL | Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay | B | 5.86 | pIC50 | 1380 | nM | IC50 | J Med Chem (2017) 60: 3052-3069 [PMID:28323425] |
| ChEMBL | Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay | B | 6.11 | pIC50 | 780 | nM | IC50 | J Med Chem (2021) 64: 566-585 [PMID:33393767] |
| CYP2D6/Cytochrome P450 2D6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL289] [GtoPdb: 1329] [UniProtKB: P10635] | ||||||||
| ChEMBL | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amount was 2 pmol per well, and the substrate (7-benzyloxy-4-(trifluoromethyl) coumarin; BFC) was used at 15 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 1 mM). The incubation time was 30 minutes, and the reference inhibitor was A-naphthoflavone. For CYP2D6, the enzyme amount was 2 pmol per well, and the substrate (7-methoxy-4-(aminomethyl)-coumarin; MAMC) was used at 20 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 0.06 mM). The incubation time was 35 minutes, and the reference inhibitor was quinidine.Briefly, 0.6 μL of serially diluted compound was added to 75 μL water. 10 μL of diluted compound in water was then added to each assay plate. 20 μL of a K2HPO4, enzyme, and substrate mixture was added. After 10 minutes of room temperature pre-incubation, 10 μL of NADPH was added, and the plates were placed at 37° C. for 30 or 35 minutes depending on the enzyme being tested. After the incubation was complete, 20 μL of 0.1% Tris/ACN was added to the plate. The plate was read on a FluorStar fluorescence plate reader. | B | 5.51 | pIC50 | 3100 | nM | IC50 | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
| ChEMBL | DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | B | 6 | pIC50 | 1000 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| ChEMBL | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amount was 2 pmol per well, and the substrate (7-benzyloxy-4-(trifluoromethyl) coumarin; BFC) was used at 15 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 1 mM). The incubation time was 30 minutes, and the reference inhibitor was A-naphthoflavone. For CYP2D6, the enzyme amount was 2 pmol per well, and the substrate (7-methoxy-4-(aminomethyl)-coumarin; MAMC) was used at 20 μM. The assay mixture also included K2HPO4 (pH 7.4; conc. 0.1 M) and NADPH (conc. 0.06 mM). The incubation time was 35 minutes, and the reference inhibitor was quinidine.Briefly, 0.6 μL of serially diluted compound was added to 75 μL water. 10 μL of diluted compound in water was then added to each assay plate. 20 μL of a K2HPO4, enzyme, and substrate mixture was added. After 10 minutes of room temperature pre-incubation, 10 μL of NADPH was added, and the plates were placed at 37° C. for 30 or 35 minutes depending on the enzyme being tested. After the incubation was complete, 20 μL of 0.1% Tris/ACN was added to the plate. The plate was read on a FluorStar fluorescence plate reader. | B | 4.7 | pIC50 | 20000 | nM | IC50 | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
| G protein-coupled receptor kinase 5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5678] [GtoPdb: 1469] [UniProtKB: P34947] | ||||||||
| ChEMBL | Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method | B | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2016) 59: 3793-3807 [PMID:27050625] |
| ChEMBL | Inhibition of C-terminal his6-tagged human GRK5 | B | 4 | pIC50 | >100000 | nM | IC50 | Eur J Med Chem (2022) 243: 114668-114668 [PMID:36055000] |
| G protein-coupled receptor kinase 5 in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3879830] [UniProtKB: P43249] | ||||||||
| ChEMBL | Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay | B | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2017) 60: 3052-3069 [PMID:28323425] |
| M1 receptor/Muscarinic acetylcholine receptor M1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL216] [GtoPdb: 13] [UniProtKB: P11229] | ||||||||
| ChEMBL | DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 7.46 | pKi | 35 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.84 | pIC50 | 145 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| M2 receptor/Muscarinic acetylcholine receptor M2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL211] [GtoPdb: 14] [UniProtKB: P08172] | ||||||||
| ChEMBL | DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.72 | pKi | 189 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.27 | pIC50 | 532 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| M3 receptor/Muscarinic acetylcholine receptor M3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL245] [GtoPdb: 15] [UniProtKB: P20309] | ||||||||
| ChEMBL | DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 7.42 | pKi | 38 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.75 | pIC50 | 179 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| M4 receptor/Muscarinic acetylcholine receptor M4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1821] [GtoPdb: 16] [UniProtKB: P08173] | ||||||||
| ChEMBL | DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 7.47 | pKi | 34 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.61 | pIC50 | 244 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| M5 receptor/Muscarinic acetylcholine receptor M5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2035] [GtoPdb: 17] [UniProtKB: P08912] | ||||||||
| ChEMBL | DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 7.05 | pKi | 89 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) | B | 6.91 | pIC50 | 123 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| myeloperoxidase/Myeloperoxidase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2439] [GtoPdb: 2789] [UniProtKB: P05164] | ||||||||
| ChEMBL | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins | B | 7.7 | pIC50 | 20 | nM | IC50 | J Med Chem (2017) 60: 6563-6586 [PMID:28671460] |
| Norepinephrine transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL304] [UniProtKB: Q9WTR4] | ||||||||
| ChEMBL | Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats | B | 6.18 | pKi | 659.6 | nM | Ki | J Med Chem (2003) 46: 5512-5532 [PMID:14640559] |
| ChEMBL | Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes | B | 7.48 | pKi | 33 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ChEMBL | Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter | B | 6.27 | pIC50 | 535 | nM | IC50 | J Med Chem (1998) 41: 247-257 [PMID:9457247] |
| P2X4/P2X purinoceptor 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2104] [GtoPdb: 481] [UniProtKB: Q99571] | ||||||||
| ChEMBL | Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay | B | 5.33 | pIC50 | 4680 | nM | IC50 | Bioorg Med Chem (2014) 22: 1077-1088 [PMID:24411477] |
| ChEMBL | Antagonist Activity Assay: The P2X4 receptor antagonist activity of the compounds of the present invention was measured as follows. The 1321N1 cells stably expressing human P2X4 receptor were inoculated on a 96-well plate, cultured under the conditions of 37° C. and 5% CO2 for 24 hours, and then used for intracellular calcium measurement. Fura-2 AM, which is a calcium fluorescent indicator, was used for the intracellular calcium measurement. Fura-2 AM dissolved in an assay buffer was added to the cells, the cells were left standing at room temperature for 45 minutes so that Fura-2 AM was incorporated into the cells, and then the plate was subjected to the fluorescence measurement. The treatment of the cells with each test substance was performed 15 minutes before the addition of ATP, and inflow of calcium into the cells as a response induced by the addition of ATP was measured over time by using a microplate reader. The ratio of fluorescence values obtained with excitation lights of 340 nm and 380 nm was used as an index of the change of intracellular calcium level, and the inhibition activity of the test substance was calculated on the basis of the comparison with the value obtained in the absence of the test substance (control). | B | 5.4 | pIC50 | 4000 | nM | IC50 | US-9969700-B2. P2X4 receptor antagonist (2018) |
| ChEMBL | Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method | F | 5.73 | pIC50 | 1870 | nM | IC50 | J Med Chem (2012) 55: 9576-9588 [PMID:23075067] |
| ChEMBL | Antagonist activity at human P2X4 receptor tranfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx incubated for 10 mins by Fluo2-AM staining based inverted fluorescence microscopic method | B | 5.73 | pIC50 | 1870 | nM | IC50 | J Med Chem (2019) 62: 11194-11217 [PMID:31746599] |
| GtoPdb | - | - | 6 | pIC50 | - | - | - |
Mol Pharmacol (2013) 83: 759-69 [PMID:23253448]; Neuropharmacology (2016) 104: 31-49 [PMID:26686393] |
| P2X4/P2X purinoceptor 4 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2818] [GtoPdb: 481] [UniProtKB: P51577] | ||||||||
| ChEMBL | Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay | F | 5.61 | pIC50 | 2450 | nM | IC50 | J Med Chem (2012) 55: 9576-9588 [PMID:23075067] |
| ChEMBL | Antagonist activity at rat P2X4 receptor tranfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx incubated for 10 mins by Fluo2-AM staining based inverted fluorescence microscopic method | B | 5.61 | pIC50 | 2450 | nM | IC50 | J Med Chem (2019) 62: 11194-11217 [PMID:31746599] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | DNDI: Malaria in Vitro, 72 hour | F | 5.03 | pIC50 | 9230 | nM | IC50 | Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning |
| Kv1.3/Potassium voltage-gated channel subfamily A member 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4633] [GtoPdb: 540] [UniProtKB: P22001] | ||||||||
| ChEMBL | Inhibition of human Kv1.3 expressed in HEK293 cells assessed as inhibition of tetracyclin induced current at holding potential of -80 mV by patch clamp method | B | 4.5 | pIC50 | 31900 | nM | IC50 | J Nat Prod (2022) 85: 815-827 [PMID:35245067] |
| Quinolone resistance protein NorA in S.aureus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5114] [UniProtKB: P0A0J7] | ||||||||
| ChEMBL | Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay | B | 5.15 | pIC50 | 7000 | nM | IC50 | J Med Chem (2011) 54: 5722-5736 [PMID:21751791] |
| G protein-coupled receptor kinase 1/Rhodopsin kinase GRK1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5607] [GtoPdb: 1465] [UniProtKB: Q15835] | ||||||||
| ChEMBL | Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method | B | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2016) 59: 3793-3807 [PMID:27050625] |
| ChEMBL | Inhibition of C-terminal his6-tagged human GRK1 | B | 4 | pIC50 | >100000 | nM | IC50 | Eur J Med Chem (2022) 243: 114668-114668 [PMID:36055000] |
| Rhodopsin kinase GRK1 in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3879860] [UniProtKB: P28327] | ||||||||
| ChEMBL | Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay | B | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (2017) 60: 3052-3069 [PMID:28323425] |
| sigma non-opioid intracellular receptor 1/Sigma non-opioid intracellular receptor 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL287] [GtoPdb: 2552] [UniProtKB: Q99720] | ||||||||
| ChEMBL | DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) | B | 5.65 | pKi | 2255 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) | B | 5.27 | pIC50 | 5366 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| DAT/Sodium-dependent dopamine transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL238] [GtoPdb: 927] [UniProtKB: Q01959] | ||||||||
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT | B | 6.31 | pKd | 490 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ChEMBL | DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) | B | 6.27 | pKi | 534 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | Binding inhibition towards human dopamine transporter | B | 6.4 | pKi | 400 | nM | Ki | J Med Chem (2005) 48: 6023-6034 [PMID:16162005] |
| ChEMBL | Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of uptake by the human dopamine transporter. The reagents were human DAT (HEK293F) cells, GBR 12909 (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 pt polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human dopamine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.12 μL of test compound (10 mM) in DMSO was added to the wells, and nomifensine was used as a control. GBR 12909 (final assay concentration of 10 μM) was used for background signal. The neurotransmitter transporter dye was prepared in AB prior to use. | B | 6.41 | pKi | 388 | nM | Ki | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
| ChEMBL | DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) | B | 6.17 | pIC50 | 672 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| DAT/Sodium-dependent dopamine transporter in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2799] [GtoPdb: 927] [UniProtKB: Q61327] | ||||||||
| ChEMBL | Tested in vitro for dopamine(DA) neuronal uptake inhibition | B | 6.34 | pKi | 460 | nM | Ki | J Med Chem (1990) 33: 2793-2797 [PMID:2213832] |
| DAT/Sodium-dependent dopamine transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL338] [GtoPdb: 927] [UniProtKB: P23977] | ||||||||
| ChEMBL | Inhibition of [3H]- DA reuptake into rat striatal synaptosomes | B | 5.77 | pKi | 1700 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ChEMBL | Inhibitory constant towards reuptake of [125I]-12 from dopamine transporter in rat striatal membranes | B | 6.4 | pKi | 400 | nM | Ki | J Med Chem (1994) 37: 1535-1542 [PMID:8182712] |
| ChEMBL | Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats | B | 6 | pIC50 | >1000 | nM | IC50 | J Med Chem (2003) 46: 5512-5532 [PMID:14640559] |
| ChEMBL | Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter | B | 6.21 | pIC50 | 623 | nM | IC50 | J Med Chem (1998) 41: 247-257 [PMID:9457247] |
| NET/Sodium-dependent noradrenaline transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL222] [GtoPdb: 926] [UniProtKB: P23975] | ||||||||
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter | B | 7.4 | pKd | 40 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ChEMBL | Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of uptake by the human norepinephrine transporter. The reagents were human NET (HEK293F) cells, desipramine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human norepinephrine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours. | B | 6.84 | pKi | 145 | nM | Ki | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
| ChEMBL | Binding inhibition towards human norepinephrine transporter | B | 7.05 | pKi | 90 | nM | Ki | J Med Chem (2005) 48: 6023-6034 [PMID:16162005] |
| ChEMBL | DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) | B | 7.07 | pKi | 86 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | Inhibition of norepinephrine uptake at human NET expressed in MDCK cells | B | 7 | pIC50 | 100 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 4929-4931 [PMID:18771916] |
| ChEMBL | DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) | B | 7.07 | pIC50 | 86 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| NET/Sodium-dependent noradrenaline transporter in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2370] [GtoPdb: 926] [UniProtKB: O55192] | ||||||||
| ChEMBL | Tested in vitro for norepinephrine (NE) neuronal uptake inhibition | B | 7.7 | pKi | 20 | nM | Ki | J Med Chem (1990) 33: 2793-2797 [PMID:2213832] |
| SERT/Sodium-dependent serotonin transporter in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL228] [GtoPdb: 928] [UniProtKB: P31645] | ||||||||
| ChEMBL | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT | B | 9.89 | pKd | 0.13 | nM | Kd | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| GtoPdb | - | - | 10.1 | pKd | 0.08 | nM | Kd | Nature (2016) 532: 334-9 [PMID:27049939] |
| ChEMBL | Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of uptake by the human serotonin transporter. The reagents were human SERT (HEK293F) cells, fluoxetine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1λ HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human serotonin transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours. | B | 9.1 | pKi | 0.8 | nM | Ki | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
| ChEMBL | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | B | 9.38 | pKi | 0.42 | nM | Ki | Bioorg Med Chem Lett (2008) 18: 4727-4730 [PMID:18644726] |
| ChEMBL | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | B | 9.38 | pKi | 0.42 | nM | Ki | Bioorg Med Chem (2008) 16: 6364-6370 [PMID:18487050] |
| ChEMBL | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | B | 9.42 | pKi | 0.38 | nM | Ki | Bioorg Med Chem (2008) 16: 6364-6370 [PMID:18487050] |
| ChEMBL | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | B | 9.42 | pKi | 0.38 | nM | Ki | Bioorg Med Chem Lett (2008) 18: 4727-4730 [PMID:18644726] |
| GtoPdb | - | - | 9.6 | pKi | 0.25 | nM | Ki | Eur J Pharmacol (1997) 340: 249-58 [PMID:9537821] |
| ChEMBL | Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method | B | 9.96 | pKi | 0.11 | nM | Ki | Bioorg Med Chem (2017) 25: 293-304 [PMID:27865645] |
| ChEMBL | Displacement of [3H]paroxetine from SERT receptor in human platelet membrane | B | 10.05 | pKi | 0.09 | nM | Ki | Bioorg Med Chem (2007) 15: 7581-7589 [PMID:17900912] |
| ChEMBL | Displacement of [125I]RTI55 binding from human wild type SERT | B | 10.1 | pKi | 0.08 | nM | Ki | Eur J Med Chem (2021) 220: 113533-113533 [PMID:34049262] |
| ChEMBL | Evaluated for affinity at 5-HT uptake site using [3H]paroxetine as radioligand in radioligand binding assay | B | 10.11 | pKi | 0.08 | nM | Ki | Bioorg Med Chem Lett (1995) 5: 2287-2292 |
| ChEMBL | DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) | B | 10.37 | pKi | 0.04 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | Binding inhibition towards human serotonin transporter | B | 10.4 | pKi | 0.04 | nM | Ki | J Med Chem (2005) 48: 6023-6034 [PMID:16162005] |
| ChEMBL | Inhibition of human SERT | B | 7.7 | pIC50 | 20 | nM | IC50 | Medchemcomm (2016) 7: 1176-1182 |
| ChEMBL | Inhibition of serotonin uptake at human SERT expressed in JAR cells | B | 8.7 | pIC50 | 2 | nM | IC50 | Bioorg Med Chem Lett (2008) 18: 4929-4931 [PMID:18771916] |
| ChEMBL | Inhibition of human SERT expressed in CHO cell membranes assessed as reduction in [3H]serotonin uptake preincubated for 10 mins followed by [3H]serotonin addition measured after 20 mins by liquid scintillation counting method | B | 9.25 | pIC50 | 0.56 | nM | IC50 | Bioorg Med Chem (2017) 25: 293-304 [PMID:27865645] |
| ChEMBL | Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis | B | 9.7 | pIC50 | 0.2 | nM | IC50 | Bioorg Med Chem (2013) 21: 2217-2228 [PMID:23477943] |
| ChEMBL | DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) | B | 10.1 | pIC50 | 0.08 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| SERT/Sodium-dependent serotonin transporter in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4642] [GtoPdb: 928] [UniProtKB: Q60857] | ||||||||
| ChEMBL | Tested in vitro for serotonin(5-HT) neuronal uptake inhibition | B | 9.36 | pKi | 0.44 | nM | Ki | J Med Chem (1990) 33: 2793-2797 [PMID:2213832] |
| SERT/Sodium-dependent serotonin transporter in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL313] [GtoPdb: 928] [UniProtKB: P31652] | ||||||||
| ChEMBL | The potency of the [3H]paroxetine for 5-HT transporters | B | 9.82 | pKd | 0.15 | nM | Kd | J Med Chem (1994) 37: 1262-1268 [PMID:8176704] |
| ChEMBL | Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes | B | 9.14 | pKi | 0.73 | nM | Ki | Bioorg Med Chem Lett (1998) 8: 487-492 [PMID:9871604] |
| ChEMBL | Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats | B | 9.15 | pKi | 0.7 | nM | Ki | J Med Chem (2003) 46: 5512-5532 [PMID:14640559] |
| ChEMBL | Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT) | B | 9.28 | pKi | 0.53 | nM | Ki | Bioorg Med Chem Lett (2002) 12: 811-815 [PMID:11859009] |
| ChEMBL | Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex | B | 9.28 | pKi | 0.53 | nM | Ki | Bioorg Med Chem Lett (2000) 10: 1559-1562 [PMID:10915050] |
| ChEMBL | Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex | F | 8.19 | pIC50 | 6.43 | nM | IC50 | J Med Chem (1997) 40: 1049-1062 [PMID:9089327] |
| ChEMBL | Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter | B | 9.55 | pIC50 | 0.28 | nM | IC50 | J Med Chem (1998) 41: 247-257 [PMID:9457247] |
| NK1 receptor/Substance-P receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL249] [GtoPdb: 360] [UniProtKB: P25103] | ||||||||
| ChEMBL | Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis | B | 6.05 | pIC50 | 900 | nM | IC50 | Bioorg Med Chem (2013) 21: 2217-2228 [PMID:23477943] |
| Kv11.1/Voltage-gated inwardly rectifying potassium channel KCNH2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809] | ||||||||
| ChEMBL | DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole) | B | 5.07 | pKi | 8544.5 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole) | B | 4.98 | pIC50 | 10429.3 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| ChEMBL | Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a single voltage pulse consisting of a 20 s period holding at −70 mV, a 160 ms step to −60 mV (to obtain an estimate of leak), a 100 ms step back to −70 mV, a 1 s step to +40 mV, a 2 s step to −30 mV, and finally a 500 ms step to −70 mV. In between the pre- and post-compound voltage pulses, there was no clamping of the membrane potential. Currents were leak-subtracted based on the estimate of current evoked during the +10 mV step at the start of the voltage pulse protocol. The current signal was sampled at 2.5 k Hz. For each compound, the IC50 value was determined. | B | 5.27 | pIC50 | 5400 | nM | IC50 | US-9944618-B2. Inhibiting neurotransmitter reuptake (2018) |
ChEMBL data shown on this page come from version 36:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
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]
