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Compound Detail

CHEMBL218830

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COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@H](C)O[C@@H](C)C1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218830
Phase Preclinical
Structure Type MOL
InChI Key YRAUBPBLFNFPPH-QKBJIULESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.90
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.73
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 C20H29F4NO3
MW 407.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.96 6.96 110.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 110.0 nM 6.96 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172
Mineralocorticoid receptor IC50 = 1500.0 nM 5.82 Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass... 17181172

Literature References

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

Data from ChEMBL 36 via Core Engine