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Compound Detail

CHEMBL4082878

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CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082878
Phase Preclinical
Structure Type MOL
InChI Key ZANAAVXGSNLYBQ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
4.45
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.43
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 C22H22F4N2O3
MW 438.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

IC50 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.6 8.25 2.5 4
Progesterone receptor
CHEMBL208
 IC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 2.512 nM 8.6 Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... 28043796
Glucocorticoid receptor IC50 = 3.981 nM 8.4 Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... 28043796
Glucocorticoid receptor IC50 = 3.981 nM 8.4 Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... 28043796
Glucocorticoid receptor IC50 = 25.12 nM 7.6 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 28043796
Progesterone receptor IC50 = 199.53 nM 6.7 Binding affinity to recombinant human progesterone receptor expressed in baculov... 28043796

Literature References

PubMed DOI Target Context # Activities
28043796 10.1016/j.bmcl.2016.12.047 Glucocorticoid receptor 7
28043796 10.1016/j.bmcl.2016.12.047 Progesterone receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Androgen receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Mineralocorticoid receptor 1
28043796 10.1016/j.bmcl.2016.12.047 Liver 1

Data from ChEMBL 36 via Core Engine