Molecule Details
InChIKeyAURFZBICLPNKBZ-SYBPFIFISA-N
Compound NameAllopregnanolone
Canonical SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Clinical Status Data-mined Candidate
Targets (Human+Pathogen)16
Pfam Stratification Homologous
Avg pChEMBL7.66
SourceChEMBL
2D Structure
2D structure
Activity Profile
DrugBank Annotations
DrugBank ID DB11859
Drug NameBrexanolone
CAS Number516-54-1
Groups approved investigational
ATC Codes N06AX29
DescriptionAs of March 2019, brexanolone - developed and made available commercially by Sage Therapeutics Inc. as the brand name product Zulresso - is the first drug to have ever been approved by the US FDA specifically for the treatment of postpartum depression (PPD) in adult females [F4066]. Since PPD, like ...

Categories: Anesthetics Anticonvulsants Antidepressive Agents Carbohydrates Central Nervous System Agents Central Nervous System Depressants Corpus Luteum Hormones Cyclodextrins Dextrins Dietary Carbohydrates Fused-Ring Compounds GABA Agents GABA Modulators Glucans Gonadal Hormones Gonadal Steroid Hormones Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Nervous System Neuroactive Steroid Gamma-Aminobutyric Acid (GABA) A Receptor Positive Modulators Neuroactive Steroid Gamma-Aminobutyric Acid A Receptor Positive Modulator Neurotransmitter Agents Pharmaceutical Preparations Polysaccharides Pregnanes Pregnenediones Pregnenes Progesterone Congeners Psychoanaleptics Starch Steroids
Cross-references: BindingDB: 50191342 ChEBI: 50169 CHEMBL207538 ChemSpider: 83760 C13712 PDB: Y4B PubChem:92786 PubChem:347828198 RxCUI: 2121777 Wikipedia: Allopregnanolone ZINC: ZINC000004081043
Target Activities (16)
Target Gene Organism Category Pfam pChEMBL Type Source
O00591 GABRP Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
O14764 GABRD Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P14867 GABRA1 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P18505 GABRB1 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P18507 GABRG2 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P28472 GABRB3 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P31644 GABRA5 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P34903 GABRA3 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P47869 GABRA2 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P47870 GABRB2 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P48169 GABRA4 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
P78334 GABRE Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
Q16445 GABRA6 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
Q8N1C3 GABRG1 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
Q99928 GABRG3 Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
Q9UN88 GABRQ Homo sapiens Human PF02931 PF02932 7.7 IC50 ChEMBL
DrugBank Target Actions (7)
Target Gene Target Name Action Type
P15121 AKR1B1 Aldo-keto reductase family 1 member B1 substrate enzymes
O14764 GABRD Gamma-aminobutyric acid receptor subunit delta inhibitor targets
P14867 GABRA1 Gamma-aminobutyric acid receptor subunit alpha-1 inhibitor targets
P18507 GABRG2 Gamma-aminobutyric acid receptor subunit gamma-2 inhibitor targets
P47870 GABRB2 Gamma-aminobutyric acid receptor subunit beta-2 inhibitor targets
Q99928 GABRG3 Gamma-aminobutyric acid receptor subunit gamma-3 modulator targets
P14867 GABRA1 GABA(A) Receptor positive allosteric modulator targets