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Compound Detail

CHEMBL236755

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COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)c(C#N)c(C)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236755
Phase Preclinical
Structure Type MOL
InChI Key ALDWINSGSURGLP-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
5.53
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.62
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 C23H25F4NO2
MW 423.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 7.96
EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 EC50 8.4 8.25 4.0 2
Glucocorticoid receptor
CHEMBL2034
 IC50 7.96 7.96 11.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.52 6.52 300.0 1
Progesterone receptor
CHEMBL208
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF EC50 = 4.0 nM 8.4 Antiinflammatory activity assessed as inhibition of IL1 stimulated IL6 productio... 17692519
HFF EC50 = 8.0 nM 8.1 Antiinflammatory activity assessed as upregulation of aromatase in HFF cells by ... 17692519
Glucocorticoid receptor IC50 = 11.0 nM 7.96 Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ... 17692519
Mineralocorticoid receptor IC50 = 300.0 nM 6.52 Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor i... 17692519
Progesterone receptor IC50 = 390.0 nM 6.41 Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in in... 17692519

Literature References

PubMed DOI Target Context # Activities
17692519 10.1016/j.bmcl.2007.07.031 HFF 4
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
17692519 10.1016/j.bmcl.2007.07.031 Unchecked 1

Data from ChEMBL 36 via Core Engine