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Compound Detail

CHEMBL1078534

ANDROSTENEDONE
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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078534
Name ANDROSTENEDONE
Phase Preclinical
Structure Type MOL
InChI Key LUJVUUWNAPIQQI-QAGGRKNESA-N
1
Targets
9
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.86
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24O2
MW 284.40
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.57

Activity Summary

Ki 6 meas. best 7.37
IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.37 6.6617 43.0 6
Aromatase
CHEMBL1978
 IC50 6.52 6.2933 300.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2117 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 43.0 nM 7.37 Apparent inhibition constant (Ki) Cytochrome P450 19A1 8676338
Aromatase Ki = 120.0 nM 6.92 Competitive inhibition of binding to human placental aromatase Cytochrome P450 1... 2918514
Aromatase Ki = 260.0 nM 6.58 Inactivation rate (Ki) for human placental aromatase Cytochrome P450 19A1 2918514
Aromatase Ki = 260.0 nM 6.58 Competitive inhibition of human aromatase extracted from placental microsomes in... 26469743
Aromatase IC50 = 300.0 nM 6.52 In vitro inhibitory activity against Cytochrome P450 19A1 in human placental mic... 8676338
Aromatase Ki = 320.0 nM 6.5 Binding affinity was measured on Cytochrome P450 19A1 2231592
Aromatase IC50 = 530.0 nM 6.28 In vitro inhibitory activity against Cytochrome P450 19A1 in human placental mic... 8676338
Aromatase IC50 = 829.85 nM 6.08 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
Aromatase Ki = 952.0 nM 6.02 Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 ... 8676338

Literature References

PubMed DOI Target Context # Activities
8676338 10.1021/jm950720u Aromatase 6
- 10.1016/S0960-894X(97)00072-3 Aspergillus ochraceus 4
2918514 10.1021/jm00123a026 Aromatase 3
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
14561088 10.1021/jm030861t Nuclear receptor subfamily 1 group I member 3 1
2231592 10.1021/jm00173a001 Aromatase 1
2231592 10.1021/jm00173a001 ADMET 1
2918514 10.1021/jm00123a026 ADMET 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine