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Compound Detail

CHEMBL1257454

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COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257454
Phase Preclinical
Structure Type MOL
InChI Key OUFQSIUBFDHEQY-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.76
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26F4N2O2
MW 450.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 9.2
EC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.2 8.5 0.6 3
Glucocorticoid receptor
CHEMBL2034
 EC50 7.6 7.6 25.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.631 nM 9.2 Binding affinity to human recombinant glucocorticoid receptor expressed in bacul... 20727743
Glucocorticoid receptor IC50 = 1.995 nM 8.7 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743
Glucocorticoid receptor EC50 = 25.12 nM 7.6 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 20727743
Glucocorticoid receptor IC50 = 25.12 nM 7.6 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743

Literature References

PubMed DOI Target Context # Activities
20727743 10.1016/j.bmcl.2010.07.125 Glucocorticoid receptor 7
20727743 10.1016/j.bmcl.2010.07.125 Progesterone receptor 1
20727743 10.1016/j.bmcl.2010.07.125 Mineralocorticoid receptor 1
20727743 10.1016/j.bmcl.2010.07.125 Androgen receptor 1

Data from ChEMBL 36 via Core Engine