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Compound Detail

CHEMBL235480

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COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Cl)cc(Cl)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235480
Phase Preclinical
Structure Type MOL
InChI Key XZKRNADKQRQVOR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
6.34
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20Cl2F4O2
MW 439.28
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.22 7.22 60.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 60.0 nM 7.22 Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ... 17692519
Mineralocorticoid receptor IC50 = 760.0 nM 6.12 Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor i... 17692519

Literature References

PubMed DOI Target Context # Activities
17692519 10.1016/j.bmcl.2007.07.031 Glucocorticoid receptor 1
17692519 10.1016/j.bmcl.2007.07.031 Progesterone receptor 1
17692519 10.1016/j.bmcl.2007.07.031 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine