tolcapone (CID 4659569) - BioAssay Data Summary for Compound
.
BioActivity Outcomes:
Active(11)
 
 
Inactive(11)
 
 
Inconclusive(3)
 
 
Unspecified(76)
 
 
Top Targets:
AdoMet MTases(14)
 
 
 
GT1 Gtf like(3)
 
 
Firefly Luc l..(1)
 
 
Glutaminase(1)
 
 
HpcH HpaI(1)
 
 
BioAssay Types:
Literature(86)
 
 
 
 
Confirmatory(7)
 
 
 
Screening(2)
 
 
BioActivity Types:
Potency(7)
 
 
 
IC50(4)
 
 
 
SAR
Target summary
Data download

Chemical Probe    Active    Inactive    Inconclusive    Unspecified   

Total Bioassays: 101    Data Row: 101   Total Pages: 3   Display: Page     
Sort: [Click the result table header to sort]
#SubstanceActivityBioAssayTargetLinks
OutcomeTypeValue [μM]
1
[SID103412696]
IC50 0.0022Inhibition of Catechol O-methyltransferase activity in rat brain [AID49922, Type: Literature]
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2
[SID103412696]
IC50 0.93Inhibitory activity against COMT in rat liver [AID256793, Type: Literature]Catechol O-methyltransferas [gi:116909]
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3
[SID103412696]
IC50 2.2Inhibitory activity against COMT in rat brain [AID256794, Type: Literature]Catechol O-methyltransferas [gi:116909]
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4
[SID48416644]
 DSSTox (FDAMDD) FDA Maximum (Recommended) Daily Dose Database [AID1195, Type: other]
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5
[SID103412696]
 Inhibition of COMT in Wistar rat liver homogenates assessed as metanephrine formation at 3 mg/kg, po measured after 1 hr [AID473644, Type: Literature]
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6
[SID103412696]
 Inhibition of COMT in Wistar rat brain homogenates assessed as metanephrine formation at 3 mg/kg, po measured after 1 hr [AID473645, Type: Literature]
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7
[SID103412696]
 Inhibition of COMT in Wistar rat liver homogenates assessed as metanephrine formation at 3 mg/kg, po measured after 3 hrs [AID473646, Type: Literature]
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8
[SID103412696]
 Inhibition of COMT in Wistar rat brain homogenates assessed as metanephrine formation at 3 mg/kg, po measured after 3 hrs [AID473647, Type: Literature]
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9
[SID103412696]
 Inhibition of COMT in Wistar rat plasma assessed as decrease in 3-O-methyl-L-Dopa level at 3 mg/kg, po co-administered with L-dopa and benserazide measured after 2 hrs by HPLC analysis [AID473659, Type: Literature]
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10
[SID103412696]
 Inhibition of COMT in Wistar rat plasma assessed as decrease in 3-O-methyl-L-Dopa level at 3 mg/kg, po co-administered with L-dopa and benserazide measured after 7 hrs by HPLC analysis [AID473660, Type: Literature]
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11
[SID103412696]
 Inhibition of COMT in Wistar rat plasma assessed as decrease in 3-O-methyl-L-Dopa level at 3 mg/kg, po co-administered with L-dopa and benserazide measured after 24 hrs by HPLC analysis [AID473661, Type: Literature]
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12
[SID103412696]
Km 66Drug glucuronidation reaction catalyzed by human recombinant UGT1A9 [AID624637, Type: Literature] [gi:29839451]
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13
[SID103412696]
Km 429Drug glucuronidation reaction catalyzed by human recombinant UGT2B15 [AID624638, Type: Literature]UDP-glucuronosyltransferase 2B15 [gi:332278237]
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14
[SID103412696]
IC50 927Inhibition of Catechol O-methyltransferase activity in rat liver [AID49923, Type: Literature]
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15
[SID103412696]
 Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 0.5 hr after its administration [AID50078, Type: Literature]
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16
[SID103412696]
 Percent inhibition of Catechol O-methyltransferase activity in rat brain at dose of 30 mg/kg determined at 1 hr after its administration [AID50079, Type: Literature]
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17
[SID103412696]
 Percentage inhibitory activity against COMT for 0.5h in homogenates of rat brain administered with 30mg/kg by Gastric tube [AID256795, Type: Literature]Catechol O-methyltransferas [gi:116909]
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18
[SID103412696]
 Percentage inhibitory activity against COMT for 1h in homogenates of rat brain administered with 30mg/kg by Gastric tube [AID256796, Type: Literature]Catechol O-methyltransferas [gi:116909]
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19
[SID103412696]
 Percentage inhibitory activity against COMT for 3h in homogenates of rat brain administered with 30mg/kg by Gastric tube [AID256797, Type: Literature]Catechol O-methyltransferas [gi:116909]
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20
[SID103412696]
 Percentage inhibitory activity against COMT for 6h in homogenates of rat brain administered with 30 mg/kg by Gastric tube [AID256798, Type: Literature]Catechol O-methyltransferas [gi:116909]
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21
[SID103412696]
 Percentage inhibitory activity against COMT for 9h in homogenates of rat brain administered with 30 mg/kg by Gastric tube [AID256799, Type: Literature]Catechol O-methyltransferas [gi:116909]
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22
[SID103412696]
 Percentage inhibitory activity against COMT for 1h in homogenates of rat liver administered with 30 mg/kg by Gastric tube [AID256800, Type: Literature]Catechol O-methyltransferas [gi:116909]
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23
[SID103412696]
 Percentage inhibitory activity against COMT for 6h in homogenates of rat liver administered with 30 mg/kg by Gastric tube [AID256801, Type: Literature]Catechol O-methyltransferas [gi:116909]
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24
[SID103412696]
 Percentage inhibitory activity against COMT for 0.5h in homogenates of rat liver administered with 30mg/kg by Gastric tube [AID256802, Type: Literature]Catechol O-methyltransferas [gi:116909]
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25
[SID103412696]
 Percentage inhibitory activity against COMT for 3h in homogenates of rat liver administered with 30 mg/kg by Gastric tube [AID256803, Type: Literature]Catechol O-methyltransferas [gi:116909]
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26
[SID103412696]
 Percentage inhibitory activity against COMT for 9h in homogenates of rat liver administered with 30mg/kg by Gastric tube [AID256804, Type: Literature]Catechol O-methyltransferas [gi:116909]
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27
[SID103412696]
 Substrate of human UDP-glucuronosyltransferase UGT2B15 [AID589080, Type: other]UDP-glucuronosyltransferase 2B15 [gi:332278237]
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28
[SID103412696]
 Percentage inhibitory activity against COMT at 100 nM in human neuroblastoma SK-N-SH cells [AID256792, Type: Literature]Catechol O-methyltransferas [gi:116907]
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29
[SID103412696]
 Inhibition of COMT in human SK-N-SH cells at 100 nM [AID281569, Type: Literature]Catechol O-methyltransferas [gi:116907]
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30
[SID103412696]
 Solubility of the compound in 0.1 M phosphate buffer at 600 uM at pH 7.4 after 24 hrs by LC/MS/MS analysis [AID539464, Type: Literature]
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31
[SID103412696]
 Solubility of the compound at pH 7.4 [AID539472, Type: Literature]
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32
[SID103412696]
 Volume of distribution at steady state in human after iv administration [AID540209, Type: Literature]
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33
[SID103412696]
 Clearance in human after iv administration [AID540210, Type: Literature]
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34
[SID103412696]
 Fraction unbound in human after iv administration [AID540211, Type: Literature]
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35
[SID103412696]
 Mean residence time in human after iv administration [AID540212, Type: Literature]
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36
[SID103412696]
 Half life in human after iv administration [AID540213, Type: Literature]
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37
[SID103412696]
 Literature-mined public compounds from Greene et al multi-species hepatotoxicity modelling dataset [AID588209, Type: Literature]
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38
[SID103412696]
 Human drug-induced liver injury (DILI) modelling dataset from Ekins et al [AID588210, Type: Literature]
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39
[SID103412696]
 Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in humans [AID588211, Type: Literature]
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40
[SID103412696]
 Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in rodents [AID588212, Type: Literature]
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41
[SID103412696]
 Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in non-rodents [AID588213, Type: Literature]
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42
[SID103412696]
 Literature-mined public compounds from Kruhlak et al phospholipidosis modelling dataset [AID588220, Type: Literature]
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43
[SID103412696]
 FDA Liver Toxicity Knowledge Base Benchmark Dataset (LTKB-BD) drugs of most concern for DILI [AID625276, Type: Literature]
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44
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for bilirubinemia [AID625279, Type: Literature]
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45
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cholecystitis [AID625280, Type: Literature]
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46
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cholelithiasis [AID625281, Type: Literature]
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47
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cirrhosis [AID625282, Type: Literature]
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48
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for elevated liver function tests [AID625283, Type: Literature]
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49
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatic failure [AID625284, Type: Literature]
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50
[SID103412696]
 Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatic necrosis [AID625285, Type: Literature]
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