5α-pregnan-3α-ol-20-one [Ligand Id: 4108] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL207538 (Allopregnan-3.alpha.-ol-20-one, Allopregnanolone, Allotetrahydroprogesterone, Brexanolone, SAGE-547, SGE-102, Zulresso) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| GABAA receptor α1 subunit/GABAA receptor β1 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor α2 subunit/GABAA receptor β2 subunit/GABAA receptor α4 subunit/GABAA receptor α6 subunit/GABA-A receptor; agonist GABA site in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2109244] [GtoPdb: 404, 410, 412, 408, 406, 405, 411, 407, 409] [UniProtKB: P14867, P18505, P28472, P31644, P34903, P47869, P47870, P48169, Q16445] | ||||||||
| ChEMBL | Positive allosteric modulation of recombinant alpha1beta2gamma2 GABAA receptor (unknown origin) expressed in LTK cells assessed as potentiation of GABA-induced channel current treated for 30 s prior to GABA stimulation for 2s by Q-patch assay | B | 6.63 | pEC50 | 237 | nM | EC50 | J Med Chem (2015) 58: 3500-3511 [PMID:25799373] |
| ChEMBL | Positive allosteric modulation of recombinant alpha4beta3delta GABAA receptor (unknown origin) expressed in CHO cells assessed as potentiation of GABA-induced channel current treated for 30 s prior to GABA stimulation for 2s by manual patch assay | B | 7.12 | pEC50 | 75.5 | nM | EC50 | J Med Chem (2015) 58: 3500-3511 [PMID:25799373] |
| GABAA receptor α1 subunit/GABAA receptor γ2 subunit/GABAA receptor β2 subunit/GABA-A receptor; alpha-1/beta-2/gamma-2 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2095172] [GtoPdb: 404, 414, 411] [UniProtKB: P14867, P18507, P47870] | ||||||||
| ChEMBL | Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay | B | 6.63 | pEC50 | 237 | nM | EC50 | J Med Chem (2017) 60: 7810-7819 [PMID:28753313] |
| ChEMBL | Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor | F | 6.8 | pEC50 | 160 | nM | EC50 | J Med Chem (1997) 40: 61-72 [PMID:9016329] |
| GABAA receptor π subunit/GABAA receptor δ subunit/GABAA receptor α1 subunit/GABAA receptor β1 subunit/GABAA receptor γ2 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor α2 subunit/GABAA receptor β2 subunit/GABAA receptor α4 subunit/GABAA receptor ε subunit/GABAA receptor α6 subunit/GABAA receptor γ1 subunit/GABAA receptor γ3 subunit/GABAA receptor θ subunit/GABA-A receptor; anion channel in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2093872] [GtoPdb: 419, 416, 404, 410, 414, 412, 408, 406, 405, 411, 407, 417, 409, 413, 415, 418] [UniProtKB: O00591, O14764, P14867, P18505, P18507, P28472, P31644, P34903, P47869, P47870, P48169, P78334, Q16445, Q8N1C3, Q99928, Q9UN88] | ||||||||
| ChEMBL | Displacement of [3H]TBPS from GABAA receptor in Sprague-Dawley rat brain cortical membrane after 90 mins by liquid scintillation spectrometry | B | 7.66 | pIC50 | 22 | nM | IC50 | J Med Chem (2015) 58: 3500-3511 [PMID:25799373] |
| GABAA receptor α6 subunit/GABAA receptor γ2 subunit/GABAA receptor δ subunit/GABAA receptor α2 subunit/GABAA receptor α3 subunit/GABAA receptor γ3 subunit/GABAA receptor β1 subunit/GABAA receptor α1 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor π subunit/GABAA receptor α4 subunit/GABAA receptor θ subunit/GABAA receptor γ1 subunit/GABA-A receptor; anion channel in Mouse (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2094133] [GtoPdb: 409, 414, 416, 405, 406, 415, 410, 404, 412, 408, 419, 407, 418, 413] [UniProtKB: A2AMW3, P16305, P22723, P22933, P26048, P26049, P27681, P50571, P62812, P63080, Q8BHJ7, Q8QZW7, Q9D6F4, Q9JLF1, Q9R0Y8] | ||||||||
| ChEMBL | Increase in [3H]flunitrazepam binding to GABA-A receptor in mouse embryo cortical neurons | B | 6.06 | pEC50 | 870.96 | nM | EC50 | J Med Chem (2006) 49: 3225-3234 [PMID:16722640] |
| GABAA receptor π subunit/GABAA receptor β1 subunit/GABAA receptor δ subunit/GABAA receptor γ2 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor γ1 subunit/GABAA receptor α2 subunit/GABAA receptor α4 subunit/GABAA receptor γ3 subunit/GABAA receptor α6 subunit/GABAA receptor α1 subunit/GABAA receptor β3 subunit/GABAA receptor β2 subunit/GABAA receptor ε subunit/GABA-A receptor; anion channel in Rat (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL1907607] [GtoPdb: 419, 410, 416, 414, 408, 406, 413, 405, 407, 415, 409, 404, 412, 411, 417] [UniProtKB: O09028, P15431, P18506, P18508, P19969, P20236, P23574, P23576, P28471, P28473, P30191, P62813, P63079, P63138, Q91ZM7, Q9ES14] | ||||||||
| ChEMBL | In vitro binding affinity to the Gamma-aminobutyric acid A receptor complex in absence of GABA in rat cerebellum tissue | B | 5.58 | pIC50 | 2610 | nM | IC50 | J Med Chem (1999) 42: 2403-2408 [PMID:10395481] |
| ChEMBL | Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gamma-aminobutyric acid A receptor from rat whole brain membranes | B | 6.81 | pIC50 | 155 | nM | IC50 | J Med Chem (2000) 43: 4118-4125 [PMID:11063608] |
| ChEMBL | The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-aminobutyric acid A receptor to rat whole brain membranes. | B | 7.04 | pIC50 | 91 | nM | IC50 | J Med Chem (1997) 40: 1668-1681 [PMID:9171876] |
| ChEMBL | In vitro binding affinity to the Gamma-aminobutyric acid A receptor complex in presence of GABA in rat cerebellum tissue | B | 7.1 | pIC50 | 80 | nM | IC50 | J Med Chem (1999) 42: 2403-2408 [PMID:10395481] |
| ChEMBL | Displacement of [3S]-tert-butylbicyclophosphorothionate (TBPS) from Gamma-aminobutyric acid A (GABA-A) receptor of rat brain membranes | B | 7.13 | pIC50 | 74 | nM | IC50 | J Med Chem (2000) 43: 3201-3204 [PMID:10966737] |
| ChEMBL | Non-competitive displacement of [35S]TBPS from picrotoxin binding site found in heterogeneous Gamma-aminobutyric acid A receptor in rat brain membranes | B | 7.13 | pIC50 | 74 | nM | IC50 | J Med Chem (2003) 46: 5334-5348 [PMID:14640542] |
| ChEMBL | Displacement of [35S]TBPS from picrotoxin site of GABA-A receptor of rat brain membranes | B | 7.13 | pIC50 | 74 | nM | IC50 | J Med Chem (2005) 48: 3051-3059 [PMID:15828844] |
| ChEMBL | Displacement of [35S]TBPS from GABA-A receptor in rat brain membrane | B | 7.13 | pIC50 | 74 | nM | IC50 | J Med Chem (2006) 49: 4595-4605 [PMID:16854065] |
| ChEMBL | Ability to allosterically modulate the binding of [35S]TBPS to gamma-aminobutyric-acid A receptor in rat brain cortical P2 membranes. | B | 7.29 | pIC50 | 51 | nM | IC50 | J Med Chem (1997) 40: 61-72 [PMID:9016329] |
| GABAA receptor δ subunit/GABAA receptor β3 subunit/GABAA receptor α4 subunit/Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3430899] [GtoPdb: 416, 412, 407] [UniProtKB: O14764, P28472, P48169] | ||||||||
| ChEMBL | Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay | B | 7.12 | pEC50 | 75.5 | nM | EC50 | J Med Chem (2017) 60: 7810-7819 [PMID:28753313] |
| Glucose-6-phosphate 1-dehydrogenase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5347] [UniProtKB: P11413] | ||||||||
| ChEMBL | Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay | B | 4.18 | pIC50 | 66000 | nM | IC50 | J Med Chem (2012) 55: 4431-4445 [PMID:22506561] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 5.1 | pIC50 | 7943.28 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
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]
