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Compound Detail

CHEMBL417729

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C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417729
Phase Preclinical
Structure Type MOL
InChI Key NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
5.09
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.78
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23BrO2
MW 339.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 2.02

Activity Summary

IC50 4 meas. best 6.68
Ki 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 6.68 6.405 210.0 2
Progesterone receptor
CHEMBL208
 Ki 6.66 6.66 218.0 1
Androgen receptor
CHEMBL1871
 IC50 6.42 6.42 377.0 1
Androgen receptor
CHEMBL1871
 Ki 6.13 6.13 737.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.82 5.82 1500.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 5.75 5.75 1766.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 210.0 nM 6.68 Antagonistic potency to the human progesterone receptor measured in the T-47D al... 8627601
Progesterone receptor Ki = 218.0 nM 6.66 Binding affinity determined for human Progesterone receptor A isoform 8627601
Androgen receptor IC50 = 377.0 nM 6.42 Inhibitory activity against human Androgen receptor 8627601
Progesterone receptor IC50 = 741.0 nM 6.13 Concentration required to give half-maximal inhibition against human Progesteron... 8627601
Androgen receptor Ki = 737.0 nM 6.13 Binding affinity determined against human Androgen receptor 8627601
Mineralocorticoid receptor IC50 = 1500.0 nM 5.82 Inhibitory activity against human mineralocorticoid receptor (hMR) 8627601
Glucocorticoid receptor Ki = 1766.0 nM 5.75 Binding affinity was determined for human glucocorticoid receptor(hGR). 8627601
Glucocorticoid receptor Ki = 1766.0 nM 5.75 Displacement of [3H]DEX from human glucocorticoid receptor 20334371

Literature References

PubMed DOI Target Context # Activities
8627601 10.1021/jm950747d Progesterone receptor 6
8627601 10.1021/jm950747d Androgen receptor 3
8627601 10.1021/jm950747d Estrogen receptor 2
8627601 10.1021/jm950747d Glucocorticoid receptor 2
8627601 10.1021/jm950747d Mineralocorticoid receptor 2
20334371 10.1021/jm901452y Glucocorticoid receptor 2

Data from ChEMBL 36 via Core Engine