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ChEMBL ligand: CHEMBL157101 (Daktarin gold, Daktarin intensiv, Dandrazol, Dandrid, Extina, J02AB02, Ketoconazole, Ketoconazole hra, Ketoconazolum, Ketopine, Ketosidin, Ketozole, Nizoral, Nizoral a-d, Nizoral anti-dandruff, Nizorelle, NSC-317629, Panfungol, R 41,400, R-41400, Xolegel) |
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DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
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CYP27B1/25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5993] [GtoPdb: 1370] [UniProtKB: O15528] | ||||||||
ChEMBL | Inhibition of human CYP27B1 expressed in Escherichia coli assessed as reduction in hydrolase activity incubated for 25 mins using Adx, AdR and 1,25(OH)2D3 | B | 6.47 | pIC50 | 340 | nM | IC50 | Bioorg Med Chem (2017) 25: 5629-5636 [PMID:28886997] |
CYP27B1/25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3329080] [GtoPdb: 1370] [UniProtKB: O35084] | ||||||||
ChEMBL | Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method | B | 7.24 | pKi | 58 | nM | Ki | J Med Chem (2014) 57: 7702-7715 [PMID:25148392] |
ChEMBL | Inhibition of mouse CYP27B1 by cell-free assay | B | 7.24 | pKi | 58 | nM | Ki | Eur J Med Chem (2014) 87: 39-51 [PMID:25240094] |
ChEMBL | Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method | B | 6.44 | pIC50 | 360 | nM | IC50 | J Med Chem (2014) 57: 7702-7715 [PMID:25148392] |
ChEMBL | Inhibition of mouse CYP27B1 by cell-free assay | B | 6.44 | pIC50 | 360 | nM | IC50 | Eur J Med Chem (2014) 87: 39-51 [PMID:25240094] |
α1A-adrenoceptor/Alpha-1a adrenergic receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL319] [GtoPdb: 22] [UniProtKB: P43140] | ||||||||
ChEMBL | DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) | B | 4.84 | pKi | 14462 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) | B | 4.45 | pIC50 | 35729 | nM | IC50 | DrugMatrix in vitro pharmacology data |
α1B-adrenoceptor/Alpha-1b adrenergic receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL315] [GtoPdb: 23] [UniProtKB: P15823] | ||||||||
ChEMBL | DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) | B | 4.9 | pKi | 12683 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) | B | 4.64 | pIC50 | 22910 | nM | IC50 | DrugMatrix in vitro pharmacology data |
α2A-adrenoceptor/Alpha-2a adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1867] [GtoPdb: 25] [UniProtKB: P08913] | ||||||||
ChEMBL | DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) | B | 5.13 | pKi | 7419 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) | B | 4.7 | pIC50 | 19783 | nM | IC50 | DrugMatrix in vitro pharmacology data |
α2B-adrenoceptor/Alpha-2b adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1942] [GtoPdb: 26] [UniProtKB: P18089] | ||||||||
ChEMBL | DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) | B | 5.08 | pKi | 8239 | nM | Ki | DrugMatrix in vitro pharmacology data |
ChEMBL | DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) | B | 4.74 | pIC50 | 18047 | nM | IC50 | DrugMatrix in vitro pharmacology data |
Arachidonate 15-lipoxygenase in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4358] [UniProtKB: P12530] | ||||||||
ChEMBL | DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) | B | 5.27 | pIC50 | 5425 | nM | IC50 | DrugMatrix in vitro pharmacology data |
5-LOX/Arachidonate 5-lipoxygenase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL312] [GtoPdb: 1385] [UniProtKB: P12527] | ||||||||
ChEMBL | Inhibitory activity against 5-lipoxygenase of RBL-1 cell line | B | 4.6 | pIC50 | >25000 | nM | IC50 | J Med Chem (1992) 35: 3148-3155 [PMID:1507204] |
ABCB11/Bile salt export pump in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6020] [GtoPdb: 778] [UniProtKB: O95342] | ||||||||
ChEMBL | TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP) | F | 4.18 | pIC50 | 65400 | nM | IC50 | Pharm Res (2003) 20: 537-544 [PMID:12739759] |
ChEMBL | Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 5.54 | pIC50 | 2900 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
ABCB11/Bile salt export pump in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073674] [GtoPdb: 778] [UniProtKB: O70127] | ||||||||
ChEMBL | Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake | B | 4.81 | pIC50 | 15600 | nM | IC50 | Drug Metab Dispos (2012) 40: 130-138 [PMID:21965623] |
CYP11A1/Cytochrome P450 11A1 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5246] [GtoPdb: 1358] [UniProtKB: P14137] | ||||||||
ChEMBL | Inhibition of cholesterol side chain cleavage cytochrome P450 | B | 5.27 | pIC50 | 5400 | nM | IC50 | J Med Chem (1992) 35: 2818-2825 [PMID:1495014] |
ChEMBL | Inhibition of cholesterol side chain cleavage cytochrome P450 | B | 5.91 | pIC50 | 1240 | nM | IC50 | J Med Chem (1992) 35: 2818-2825 [PMID:1495014] |
CYP11B1/Cytochrome P450 11B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1908] [GtoPdb: 1359] [UniProtKB: P15538] | ||||||||
ChEMBL | Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone | B | 6.65 | pIC50 | 224 | nM | IC50 | J Med Chem (2005) 48: 6632-6642 [PMID:16220979] |
ChEMBL | Inhibition of human CYP11B1 expressed in V79 11B1 cells | B | 6.65 | pIC50 | 224 | nM | IC50 | J Med Chem (2006) 49: 2222-2231 [PMID:16570918] |
ChEMBL | In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound | B | 6.65 | pIC50 | 224 | nM | IC50 | J Med Chem (2005) 48: 1563-1575 [PMID:15743198] |
ChEMBL | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below). | B | 6.65 | pIC50 | 224 | nM | IC50 | US-9271963-B2. Selective inhibitors of human corticosteroid synthases (2016) |
ChEMBL | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below). | B | 6.65 | pIC50 | 224 | nM | IC50 | US-9271963-B2. Selective inhibitors of human corticosteroid synthases (2016) |
ChEMBL | Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B2 genes, respectively, were grown on 24-well cell culture plates (8×10^5 cells per well) with 1.9 cm^2 culture area per well in 1 ml DMEM culture medium until confluence. Before testing, the DMEM culture medium was removed and 450 μl of fresh DMEM, containing the inhibitor in at least three different concentrations for determining the IC50 value, was added to each well. Every value was determined at least three times. After a pre-incubation step of 60 min at 37° C., the reaction was started by the addition of 50 μl of DMEM containing the substrate 11-deoxycorticosterone (containing 0.15 μCi of [1,2-3H] 11-deoxycorticosterone, dissolved in ethanol, final concentration 100 nM). The V79MZh11B1 cells were incubated for 25 min, the V79MZh11B2 cells were incubated for 50 min. Controls were treated in the same way without inhibitors. The maximum DMSO concentration in each well was 1%. Enzyme reactions were stopped by extracting the supernatant with 500 μl ethyl acetate. Samples were centrifuged (10000×g, 2 min), and the solvent was pipetted into fresh cups. The solvent was evaporated and the steroids were redissolved in 40 μl of methanol and analyzed by HPLC using radioflow detection (Ehmer et al. J. Steroid Biochem. Mol. Biol. 2002, 81, 173-179 and Denner et al. Endocr. Res. 1995, 21, 443-448). | B | 6.9 | pIC50 | 127 | nM | IC50 | US-9394290-B2. Selective CYP11B1 inhibitors for the treatment of cortisol dependent diseases (2016) |
ChEMBL | Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells | B | 6.9 | pIC50 | 127 | nM | IC50 | J Med Chem (2008) 51: 5009-5018 [PMID:18672868] |
ChEMBL | Inhibition of human CYP11B1 expressed in hamster V79MZh cells | B | 6.9 | pIC50 | 127 | nM | IC50 | J Med Chem (2010) 53: 5049-5053 [PMID:20550118] |
ChEMBL | Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate | B | 6.9 | pIC50 | 127 | nM | IC50 | ACS Med Chem Lett (2011) 2: 2-6 [PMID:24900247] |
ChEMBL | Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector | B | 6.9 | pIC50 | 127 | nM | IC50 | ACS Med Chem Lett (2011) 2: 559-564 [PMID:24900349] |
ChEMBL | Inhibition of recombinant CYP11B1 (unknown origin) overexpressed in human AD293 cells assessed as reduction in cortisol formation preincubated for 60 mins followed by addition of 11-deoxycortisol as substrate measured after 12 hrs by LC-MS/MS analysis | B | 6.94 | pIC50 | 116 | nM | IC50 | Bioorg Med Chem Lett (2016) 26: 5825-5829 [PMID:27789139] |
Cytochrome P450 11B1 in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2927] [UniProtKB: P15150] | ||||||||
ChEMBL | Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450 | B | 6.22 | pIC50 | 608 | nM | IC50 | J Med Chem (1992) 35: 2818-2825 [PMID:1495014] |
ChEMBL | Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450 | B | 6.82 | pIC50 | 152 | nM | IC50 | J Med Chem (1992) 35: 2818-2825 [PMID:1495014] |
CYP11B2/Cytochrome P450 11B2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2722] [GtoPdb: 1360] [UniProtKB: P19099] | ||||||||
ChEMBL | Inhibition of human aldosterone synthase expressed in yeast cells | B | 5.46 | pIC50 | 3500 | nM | IC50 | J Med Chem (2014) 57: 5011-5022 [PMID:24422519] |
ChEMBL | Inhibition of human aldosterone synthase expressed in V79 MZ cells | B | 6.19 | pIC50 | 650 | nM | IC50 | J Med Chem (2014) 57: 5011-5022 [PMID:24422519] |
ChEMBL | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below). | B | 7.09 | pIC50 | 81 |