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Compound Detail

CHEMBL274826

ANDROSTENEDIONE
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C[C@]12CCC(=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 CHEMBL274826
Name ANDROSTENEDIONE
Phase Preclinical
Structure Type MOL
InChI Key AEMFNILZOJDQLW-QAGGRKNESA-N

Known Names

Androstenedione NSC-9563
8
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

286.4
MW (Da)
4.09
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C19H26O2
MW 286.42
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.14

Activity Summary

IC50 12 meas. best 7.19
Ki 3 meas. best 7.7
Kd 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.7 7.58 20.0 2
Sex hormone-binding globulin
CHEMBL3305
 Kd 7.46 7.46 34.7 1
Androgen receptor
CHEMBL3072
 IC50 7.19 6.54 64.0 2
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL1075158
 IC50 6.77 6.77 169.0 1
Aromatase
CHEMBL1978
 IC50 6.52 6.26 300.0 2
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 6.31 6.172 489.0 5
Corticosteroid-binding globulin
CHEMBL2421
 Ki 5.76 5.76 1737.8 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 5.0 10000.0 1
Alpha-synuclein
CHEMBL6152
 IC50 4.07 4.07 85900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 20.0 nM 7.7 Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot 8035427
Sex hormone-binding globulin Kd = 34.67 nM 7.46 Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... 18330978
Aromatase Ki = 35.0 nM 7.46 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Androgen receptor IC50 = 64.0 nM 7.19 In vitro antagonist activity against rat prostatic androgen receptor (AR) 3783591
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 169.0 nM 6.77 Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17... 26277760
Aromatase IC50 = 300.0 nM 6.52 In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of... 8035427
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 489.0 nM 6.31 Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity tra... 11806715
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 650.0 nM 6.19 Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity tra... 11806715
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 758.0 nM 6.12 Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells 11086723
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 758.0 nM 6.12 Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity tra... 11806715
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 758.0 nM 6.12 Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 ce... 16078844
Aromatase IC50 = 1000.0 nM 6.0 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
Androgen receptor IC50 = 1288.25 nM 5.89 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
Corticosteroid-binding globulin Ki = 1737.8 nM 5.76 Binding affinity to human CBG receptor (corticosteroid-binding globulins) 15139751
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Alpha-synuclein IC50 = 85900.0 nM 4.07 Inhibition of alpha-synuclein aggregation (unknown origin) incubated for 8 days ... 30743095

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00072-3 Aspergillus ochraceus 4
11806715 10.1021/jm010286y 17-beta-hydroxysteroid dehydrogenase type 3 3
7783141 10.1021/jm00012a009 Aromatase 3
16078844 10.1021/jm058179h 17-beta-hydroxysteroid dehydrogenase type 3 3
926114 10.1021/jm00219a006 Progesterone receptor 3
11086723 10.1016/s0960-894x(00)00517-5 17-beta-hydroxysteroid dehydrogenase type 3 3
2231592 10.1021/jm00173a001 Aromatase 2
8035427 10.1021/jm00040a012 Aromatase 2
8176705 10.1021/jm00035a007 Aromatase 2
2909733 10.1021/jm00121a037 Aromatase 2
18472187 10.1016/j.ejmech.2008.03.020 Aldo-keto reductase family 1 member C3 2
39088998 10.1016/j.ejmech.2024.116729 ADMET 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
9379435 10.1021/jm970211n Sex hormone-binding globulin 1
2296006 10.1021/jm00163a017 ADMET 1
9651159 10.1021/jm970732a Corticosteroid-binding globulin 1
8057280 10.1021/jm00041a010 Corticosteroid-binding globulin 1
14561088 10.1021/jm030861t Nuclear receptor subfamily 1 group I member 3 1
15139751 10.1021/jm030364c Corticosteroid-binding globulin 1
8474098 10.1021/jm00056a002 Corticosteroid-binding globulin 1

Data from ChEMBL 36 via Core Engine