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Compound Detail

CHEMBL1213583

GESTODENE
🧪 Phase III
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🧪 Phase III
C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213583
Name GESTODENE
Phase Phase III
Structure Type MOL
InChI Key SIGSPDASOTUPFS-XUDSTZEESA-N

Known Names

Gestodene Gestodeno SH B 331 SH-B-331
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
20
Publications
4
Known Names
1
Mechanisms

Molecular Properties

310.4
MW (Da)
3.66
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1977

Extended Properties

Molecular Formula C21H26O2
MW 310.44
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.84

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Progesterone receptor agonist AGONIST Progesterone receptor ✓ ✓

Pharmacokinetic Data

Parameter Value Units Species
CL 0.8 mL.min-1.kg-1 Homo sapiens
Fu 0.023 - Homo sapiens
MRT 9.6 hr Homo sapiens
T1/2 10.0 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
18426954 10.1124/dmd.108.020479 ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
20014752 10.1021/tx900326k Hepatotoxicity 3
16248836 10.2174/138920005774330639 Cytochrome P450 3A4 3
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 1
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania mexicana 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania major 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine