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Compound Detail

CHEMBL559942

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CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559942
Phase Preclinical
Structure Type MOL
InChI Key WCVGZXJEMCBFPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
5.20
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F3N4O2
MW 496.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.3981 nM 9.4 Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay 19592247

Literature References

PubMed DOI Target Context # Activities
19592247 10.1016/j.bmcl.2009.06.020 Unchecked 3
19592247 10.1016/j.bmcl.2009.06.020 Glucocorticoid receptor 2

Data from ChEMBL 36 via Core Engine