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Compound Detail

CHEMBL1096126

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Cc1ccccc1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096126
Phase Preclinical
Structure Type MOL
InChI Key IASGLGXDAWKFKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
5.27
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F4N2O
MW 400.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.55 6.55 282.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 282.0 nM 6.55 Binding affinity to human glucocorticoid receptor by fluorescence polarization c... 20427184

Literature References

PubMed DOI Target Context # Activities
20427184 10.1016/j.bmcl.2010.04.012 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine