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Compound Detail

CHEMBL386465

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COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386465
Phase Preclinical
Structure Type MOL
InChI Key PVYTWCNJUWKUOG-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F4NO3
MW 437.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 8.0
EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.0 8.0 10.0 1
HFF
CHEMBL614071
 IC50 7.57 7.57 27.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.92 6.92 120.0 1
HFF
CHEMBL614071
 EC50 6.66 6.66 220.0 1
Progesterone receptor
CHEMBL208
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 10.0 nM 8.0 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172
HFF IC50 = 27.0 nM 7.57 Inhibition of IL1-stimulated IL6 production in HFF cells 17181172
Mineralocorticoid receptor IC50 = 120.0 nM 6.92 Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass... 17181172
HFF EC50 = 220.0 nM 6.66 Induction of aromatase activity in HFF cells assessed as production of beta estr... 17181172
Progesterone receptor IC50 = 470.0 nM 6.33 Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay 17181172

Literature References

PubMed DOI Target Context # Activities
17181172 10.1021/jm061273t HFF 4
17181172 10.1021/jm061273t HeLa 2
17181172 10.1021/jm061273t Glucocorticoid receptor 1
17181172 10.1021/jm061273t Progesterone receptor 1
17181172 10.1021/jm061273t Mineralocorticoid receptor 1
17181172 10.1021/jm061273t Unchecked 1

Data from ChEMBL 36 via Core Engine