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Compound Detail

CHEMBL440283

ANDROSTENEDIOL
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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440283
Name ANDROSTENEDIOL
Phase Preclinical
Structure Type MOL
InChI Key QADHLRWLCPCEKT-LOVVWNRFSA-N

Known Names

Androstenediol HE-2100 HE2100 Neumune NSC-12163
7
Targets
15
Activities
4
Assay Types
0
PK Parameters
20
Publications
5
Known Names

Molecular Properties

290.4
MW (Da)
3.67
ALogP
2
HBA
2
HBD
40.5
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 C19H30O2
MW 290.45
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.79

Activity Summary

IC50 9 meas. best 8.0
EC50 4 meas. best 8.25
Kd 1 meas. best 9.17
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sex hormone-binding globulin
CHEMBL3305
 Kd 9.17 9.17 0.7 1
Estrogen receptor beta
CHEMBL242
 EC50 8.25 8.235 5.6 2
Estrogen receptor beta
CHEMBL242
 IC50 8.0 8.0 9.9 2
Estrogen receptor
CHEMBL206
 EC50 7.58 7.58 26.0 2
Estrogen receptor
CHEMBL206
 IC50 6.75 6.715 180.0 2
Androgen receptor
CHEMBL1871
 IC50 6.67 6.655 212.0 2
Androgen receptor
CHEMBL3072
 IC50 5.86 5.86 1380.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.65 5.04 2230.0 2
Corticosteroid-binding globulin
CHEMBL2421
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sex hormone-binding globulin Kd = 0.6761 nM 9.17 Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... 18330978
Estrogen receptor beta EC50 = 5.6 nM 8.25 Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay 17890084
Estrogen receptor beta EC50 = 6.0 nM 8.22 Effect on transactivation of ALP gene expression in HEK293 cells transfected wit... 16309907
Estrogen receptor beta IC50 = 10.0 nM 8.0 Binding affinity to human ERbeta 16309907
Estrogen receptor beta IC50 = 9.9 nM 8.0 Binding affinity at human recombinant ERbeta 17890084
Estrogen receptor EC50 = 26.0 nM 7.58 Effect on transactivation of ALP gene expression in HEK293 cells transfected wit... 16309907
Estrogen receptor EC50 = 26.0 nM 7.58 Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay 17890084
Estrogen receptor IC50 = 180.0 nM 6.75 Binding affinity at human recombinant ERalpha 17890084
Estrogen receptor IC50 = 210.0 nM 6.68 Binding affinity to human ERalpha 16309907
Androgen receptor IC50 = 212.0 nM 6.67 Inhibitory activity against AR 16309907
Androgen receptor IC50 = 230.0 nM 6.64 Binding affinity at AR 17890084
Androgen receptor IC50 = 1380.38 nM 5.86 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
Trypanosoma cruzi IC50 = 2230.0 nM 5.65 Trypanocidal activity against Trypanosoma cruzi MHOM/MX/1994/Ninoa assessed as i... 34571489
Corticosteroid-binding globulin Ki = 10000.0 nM 5.0 Binding affinity to human CBG receptor (corticosteroid-binding globulins) 15139751
Trypanosoma cruzi IC50 = 37070.0 nM 4.43 Trypanocidal activity against Trypanosoma cruzi ITRI/MX/2018/TH assessed as inhi... 34571489

Literature References

PubMed DOI Target Context # Activities
16309907 10.1016/j.bmcl.2005.11.014 Estrogen receptor 4
17890084 10.1016/j.bmcl.2007.09.001 Unchecked 3
17890084 10.1016/j.bmcl.2007.09.001 Estrogen receptor beta 3
17890084 10.1016/j.bmcl.2007.09.001 Estrogen receptor 3
34571489 10.1016/j.bmc.2021.116417 Trypanosoma cruzi 3
19772289 10.1021/jm900921c 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B17 2
34571489 10.1016/j.bmc.2021.116417 ADMET 2
16309907 10.1016/j.bmcl.2005.11.014 Estrogen receptor beta 2
9435904 10.1021/jm970487v Corticosteroid-binding globulin 1
12672239 10.1021/jm021077w Corticosteroid-binding globulin 1
10966742 10.1021/jm000941m Corticosteroid-binding globulin 1
8474098 10.1021/jm00056a002 Corticosteroid-binding globulin 1
15139751 10.1021/jm030364c Corticosteroid-binding globulin 1
9379435 10.1021/jm970211n Sex hormone-binding globulin 1
9379435 10.1021/jm970211n Corticosteroid-binding globulin 1
8057280 10.1021/jm00041a010 Sex hormone-binding globulin 1
8057280 10.1021/jm00041a010 Corticosteroid-binding globulin 1
8667357 10.1021/jm950589q Sex hormone-binding globulin 1
8667357 10.1021/jm950589q Corticosteroid-binding globulin 1

Data from ChEMBL 36 via Core Engine