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Compound Detail

CHEMBL246138

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C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL246138
Phase Preclinical
Structure Type MOL
InChI Key RRDYXHHANIMNOJ-RBZZARIASA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
3.84
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30O2
MW 302.46
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.66

Activity Summary

IC50 6 meas. best 7.96
EC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 8.4 8.395 4.0 2
Estrogen receptor beta
CHEMBL242
 IC50 7.96 7.96 11.0 2
Androgen receptor
CHEMBL1871
 IC50 7.48 7.48 33.0 2
Estrogen receptor
CHEMBL206
 EC50 6.01 6.01 980.0 2
Estrogen receptor
CHEMBL206
 IC50 5.65 5.65 2240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 4.0 nM 8.4 Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transa... 17448656
Estrogen receptor beta EC50 = 4.1 nM 8.39 Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay 17890084
Estrogen receptor beta IC50 = 11.0 nM 7.96 Binding affinity to human recombinant ERbeta by scintillation proximity assay 17448656
Estrogen receptor beta IC50 = 11.0 nM 7.96 Binding affinity at human recombinant ERbeta 17890084
Androgen receptor IC50 = 33.0 nM 7.48 Binding affinity to androgen receptor 17448656
Androgen receptor IC50 = 33.0 nM 7.48 Binding affinity at AR 17890084
Estrogen receptor EC50 = 980.0 nM 6.01 Agonist activity at human recombinant ERalpha expressed in HEK293 cells by trans... 17448656
Estrogen receptor EC50 = 980.0 nM 6.01 Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay 17890084
Estrogen receptor IC50 = 2240.0 nM 5.65 Binding affinity to human recombinant ERalpha by scintillation proximity assay 17448656
Estrogen receptor IC50 = 2240.0 nM 5.65 Binding affinity at human recombinant ERalpha 17890084

Literature References

PubMed DOI Target Context # Activities
17448656 10.1016/j.bmcl.2006.12.053 Unchecked 3
17890084 10.1016/j.bmcl.2007.09.001 Estrogen receptor 3
17890084 10.1016/j.bmcl.2007.09.001 Estrogen receptor beta 3
17890084 10.1016/j.bmcl.2007.09.001 Unchecked 3
17448656 10.1016/j.bmcl.2006.12.053 Estrogen receptor 2
17448656 10.1016/j.bmcl.2006.12.053 Estrogen receptor beta 2
17448656 10.1016/j.bmcl.2006.12.053 Androgen receptor 1
17890084 10.1016/j.bmcl.2007.09.001 Androgen receptor 1

Data from ChEMBL 36 via Core Engine