Molecule Details
| InChIKey | AURFZBICLPNKBZ-SYBPFIFISA-N |
|---|---|
| Compound Name | Allopregnanolone |
| Canonical SMILES | CC(=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 pChEMBL | 7.66 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11859 |
|---|---|
| Drug Name | Brexanolone |
| CAS Number | 516-54-1 |
| Groups | approved investigational |
| ATC Codes | N06AX29 |
| Description | As 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 |