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Compound Detail

CHEMBL228932

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COc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228932
Phase Preclinical
Structure Type MOL
InChI Key LQSQZDKLBRTUSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
6.99
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33NO2
MW 427.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 260.0 nM 6.58 Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence... 17681466

Literature References

PubMed DOI Target Context # Activities
17681466 10.1016/j.bmcl.2007.07.021 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine