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Compound Detail

CHEMBL395051

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COc1ccccc1-c1ccc2c(c1)C(C(C)OCCC1CCCCC1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395051
Phase Preclinical
Structure Type MOL
InChI Key ZWZZCNSUUOQZFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
7.33
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37NO2
MW 419.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 400.0 nM 6.4 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