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Compound Detail

CHEMBL218778

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COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)CC1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218778
Phase Preclinical
Structure Type MOL
InChI Key GXMLOARZGCYGOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.46
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.75
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 C19H25F4NO3
MW 391.41
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 1400.0 nM 5.85 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