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, Brexanolona, 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 | Displacement of [35S]-TBPS from rat synaptosomes GABAA receptor incubated for 90 mins by liquid scintillation counting method | B | 7.07 | pIC50 | 86 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 61-70 [PMID:29223589] |
| ChEMBL | Displacement of [35S]-TBPS GABAA receptor in Wistar rat brain membrane incubated for 60 mins by competitive binding assay | B | 7.1 | pIC50 | 80 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 61-70 [PMID:29223589] |
| 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 [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 | 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 [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 | 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 34:
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]
