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Compound Detail

CHEMBL392319

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Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392319
Phase Preclinical
Structure Type MOL
InChI Key WKLXPIONPIEMBZ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
4.89
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.54
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 C26H28F3N3O2
MW 471.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.86

Activity Summary

IC50 6 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.12 7.1317 7.6 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 7.586 nM 8.12 Binding affinity to glucocorticoid receptor 17616395
Glucocorticoid receptor IC50 = 9.333 nM 8.03 Binding affinity to glucocorticoid receptor 17616395
Glucocorticoid receptor IC50 = 48.98 nM 7.31 Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... 17616395
Glucocorticoid receptor IC50 = 83.18 nM 7.08 Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... 17616395
Glucocorticoid receptor IC50 = 602.56 nM 6.22 Antagonist activity at glucocorticoid receptor in human A549 cells transfected w... 17616395
Glucocorticoid receptor IC50 = 933.25 nM 6.03 Antagonist activity at glucocorticoid receptor in human A549 cells transfected w... 17616395

Literature References

PubMed DOI Target Context # Activities
17616395 10.1016/j.bmcl.2007.06.066 Glucocorticoid receptor 14

Data from ChEMBL 36 via Core Engine