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Compound Detail

CHEMBL32812

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CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32812
Phase Preclinical
Structure Type MOL
InChI Key OVIZCQBEPZRBDB-UCQKPKSFSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
6.99
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FNO
MW 383.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.19

Activity Summary

Ki 4 meas. best 9.08
EC50 3 meas. best 8.12
IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.08 9.08 0.8 2
Progesterone receptor
CHEMBL208
 EC50 8.12 7.8433 7.6 3
Glucocorticoid receptor
CHEMBL2034
 Ki 6.75 6.75 180.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.34 6.34 458.0 1
Androgen receptor
CHEMBL1871
 IC50 6.1 6.1 795.0 1
Androgen receptor
CHEMBL1871
 Ki 6.1 6.1 798.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.83 nM 9.08 Compound was evaluated for its binding affinity against baculovirus expressed Pr... 10212133
Progesterone receptor Ki = 0.83 nM 9.08 Binding affinity against human progesterone receptor 9784110
Progesterone receptor EC50 = 7.6 nM 8.12 Compound was tested for agonistic activity by cotransfection assay against human... 10212133
Progesterone receptor EC50 = 7.6 nM 8.12 Effective concentration (EC50) against human progesterone receptor expressed in ... 9784110
Progesterone receptor EC50 = 51.0 nM 7.29 Agonistic activity by cotransfection assay against human Progesterone receptor i... 10212133
Glucocorticoid receptor Ki = 180.0 nM 6.75 Binding affinity against human glucocorticoid receptor expressed in SF-12 cells 9784110
Glucocorticoid receptor IC50 = 458.0 nM 6.34 Inhibitory activity (IC50) against human glucocorticoid receptor expressed in CV... 9784110
Androgen receptor IC50 = 795.0 nM 6.1 Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cel... 9784110
Androgen receptor Ki = 798.0 nM 6.1 Binding affinity against human androgen receptor 9784110

Literature References

PubMed DOI Target Context # Activities
10212133 10.1021/jm980723h Progesterone receptor 5
9784110 10.1021/jm980366a Progesterone receptor 4
9784110 10.1021/jm980366a Androgen receptor 3
9784110 10.1021/jm980366a Glucocorticoid receptor 3
9784110 10.1021/jm980366a Mineralocorticoid receptor 2
9784110 10.1021/jm980366a Estrogen receptor 2
9784110 10.1021/jm980366a CV-1 1

Data from ChEMBL 36 via Core Engine