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Compound Detail

CHEMBL219016

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Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219016
Phase Preclinical
Structure Type MOL
InChI Key OBZMHQXKWXOZEI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.57
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25F4NO2
MW 399.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 7.16 7.16 70.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.9 6.9 125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 70.0 nM 7.16 Inhibition of IL1-stimulated IL6 production in HFF cells 17181172
Glucocorticoid receptor IC50 = 125.0 nM 6.9 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172

Literature References

PubMed DOI Target Context # Activities
17181172 10.1021/jm061273t HFF 4
17181172 10.1021/jm061273t Glucocorticoid receptor 1
17181172 10.1021/jm061273t Mus musculus 1
17181172 10.1021/jm061273t HeLa 1

Data from ChEMBL 36 via Core Engine