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Compound Detail

CHEMBL87285

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

Basic Information

ChEMBL ID CHEMBL87285
Name ANDROSTERONE
Phase Preclinical
Structure Type MOL
InChI Key QGXBDMJGAMFCBF-HLUDHZFRSA-N
10
Targets
16
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.73
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 C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.66

Activity Summary

IC50 9 meas. best 7.05
EC50 4 meas. best 7.52
Ki 2 meas. best 5.61
Kd 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.52 7.52 30.0 1
Sex hormone-binding globulin
CHEMBL3305
 Kd 7.15 7.15 70.8 1
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL1075158
 IC50 7.05 7.05 90.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.39 6.125 410.0 2
Unchecked
CHEMBL612545
 IC50 6.39 6.39 410.0 3
Corticosteroid-binding globulin
CHEMBL2421
 Ki 5.61 5.61 2454.7 1
Xenopus laevis
CHEMBL613478
 EC50 5.47 5.47 3380.0 2
G-protein coupled bile acid receptor 1
CHEMBL5409
 EC50 5.21 5.21 6220.0 1
Solute carrier organic anion transporter family member 1A1
CHEMBL1781859
 Ki 4.97 4.97 10600.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.9 12589.2 2
Androgen receptor
CHEMBL3072
 IC50 4.39 4.39 40738.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 30.0 nM 7.52 PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi... -
Sex hormone-binding globulin Kd = 70.79 nM 7.15 Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... 18330978
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 90.0 nM 7.05 Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17... 26277760
GABA-A receptor; anion channel IC50 = 410.0 nM 6.39 Displacement of [35S]TBPS from GABA-A receptor in rat brain membrane 16854065
Unchecked IC50 = 410.0 nM 6.39 Displacement of [35S]TBPS from GABAA receptor in rat brain membrane 18275132
Unchecked IC50 = 410.0 nM 6.39 Displacement of [35S]TPBS from GABAA receptor in rat brain 17434649
Unchecked IC50 = 410.0 nM 6.39 Displacement of [35S]TBPS from GABAA receptor picrotoxin binding site in rat bra... 22191644
GABA-A receptor; anion channel IC50 = 1367.0 nM 5.86 Inhibition of binding of tert-butyl bicyclophosphorothionate ([35 S]TBPS) at Gam... 11063608
Corticosteroid-binding globulin Ki = 2454.71 nM 5.61 Binding affinity to human CBG receptor (corticosteroid-binding globulins) 15139751
Xenopus laevis EC50 = 3380.0 nM 5.47 Anesthetic effect in Xenopus laevis assessed as loss of righting response 17434649
Xenopus laevis EC50 = 3380.0 nM 5.47 Anesthetic effect on Xenopus laevis tadpole assessed as loss of righting reflex 22191644
G-protein coupled bile acid receptor 1 EC50 = 6220.0 nM 5.21 Agonist activity at human TGR5 expressed in CHO cells by luciferase assay 18307294
Solute carrier organic anion transporter family member 1A1 Ki = 10600.0 nM 4.97 TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells 8779894
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Androgen receptor IC50 = 40738.03 nM 4.39 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935

Literature References

PubMed DOI Target Context # Activities
18275132 10.1021/jm701128r Unchecked 5
22191644 10.1021/jm2014925 Unchecked 5
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B4 5
17434649 10.1016/j.ejmech.2007.02.017 Unchecked 5
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 5
16854065 10.1021/jm0602920 GABA-A receptor; alpha-1/beta-2/gamma-2 4
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1-6 2
16854065 10.1021/jm0602920 Xenopus laevis 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A10 2
18275132 10.1021/jm701128r Xenopus laevis 2
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 2
22191644 10.1021/jm2014925 Xenopus laevis 2
18307294 10.1021/jm7015864 G-protein coupled bile acid receptor 1 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A8 2
17434649 10.1016/j.ejmech.2007.02.017 Xenopus laevis 2
19734910 10.1038/nchembio.215 Plasmodium falciparum 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2

Data from ChEMBL 36 via Core Engine