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Compound Detail

CHEMBL263091

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COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263091
Phase Preclinical
Structure Type MOL
InChI Key GIBZLWRPPUSMTC-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
4.24
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.51
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 C23H22F4N2O5
MW 482.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 9.0 8.4 1.0 3
Mineralocorticoid receptor
CHEMBL1994
 IC50 8.1 7.2933 7.9 3
Progesterone receptor
CHEMBL208
 IC50 7.9 7.74 12.6 3
Androgen receptor
CHEMBL1871
 IC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 1.0 nM 9.0 Binding affinity to human recombinant glucocorticoid receptor expressed in bacul... 20727743
Glucocorticoid receptor IC50 = 8.0 nM 8.1 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172
Glucocorticoid receptor IC50 = 8.0 nM 8.1 Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ... 17692519
Mineralocorticoid receptor IC50 = 7.943 nM 8.1 Binding affinity to human recombinant mineralocorticoid receptor expressed in ba... 20727743
Progesterone receptor IC50 = 12.59 nM 7.9 Binding affinity to human recombinant progesterone receptor expressed in baculov... 20727743
Progesterone receptor IC50 = 22.0 nM 7.66 Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay 17181172
Progesterone receptor IC50 = 22.0 nM 7.66 Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in in... 17692519
Mineralocorticoid receptor IC50 = 130.0 nM 6.89 Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass... 17181172
Mineralocorticoid receptor IC50 = 130.0 nM 6.89 Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor i... 17692519
Androgen receptor IC50 = 501.19 nM 6.3 Binding affinity to human recombinant androgen receptor expressed in baculovirus... 20727743

Literature References

PubMed DOI Target Context # Activities
17692519 10.1016/j.bmcl.2007.07.031 HFF 4
17181172 10.1021/jm061273t HFF 2
17181172 10.1021/jm061273t Glucocorticoid receptor 1
17181172 10.1021/jm061273t Mineralocorticoid receptor 1
17181172 10.1021/jm061273t Progesterone receptor 1
17692519 10.1016/j.bmcl.2007.07.031 Glucocorticoid receptor 1
17692519 10.1016/j.bmcl.2007.07.031 Mineralocorticoid receptor 1
17692519 10.1016/j.bmcl.2007.07.031 Progesterone receptor 1
20727743 10.1016/j.bmcl.2010.07.125 Glucocorticoid receptor 1
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