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Compound Detail

CHEMBL219068

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COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219068
Phase Preclinical
Structure Type MOL
InChI Key UBLZPYJRNVSHFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
4.21
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.59
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 C22H22F4N2O3
MW 438.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 690.0 nM 6.16 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172

Literature References

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

Data from ChEMBL 36 via Core Engine