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Compound Detail

CHEMBL216272

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Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216272
Phase Preclinical
Structure Type MOL
InChI Key VRZVKIJRJRBQJT-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
4.03
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F3N2O5
MW 476.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 8.52
EC50 2 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.52 7.98 3.0 4
Glucocorticoid receptor
CHEMBL2034
 EC50 7.9 7.9 12.6 1
Progesterone receptor
CHEMBL208
 IC50 7.72 7.71 19.0 2
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.42 7.26 38.0 2
HFF
CHEMBL614071
 IC50 7.23 7.23 59.0 1
HFF
CHEMBL614071
 EC50 7.04 7.04 91.0 1
Androgen receptor
CHEMBL1871
 IC50 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 3.0 nM 8.52 Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... 17181172
Glucocorticoid receptor IC50 = 6.31 nM 8.2 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743
Glucocorticoid receptor EC50 = 12.59 nM 7.9 Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... 20727743
Progesterone receptor IC50 = 19.0 nM 7.72 Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay 17181172
Glucocorticoid receptor IC50 = 19.95 nM 7.7 Binding affinity to human recombinant glucocorticoid receptor expressed in bacul... 20727743
Progesterone receptor IC50 = 19.95 nM 7.7 Binding affinity to human recombinant progesterone receptor expressed in baculov... 20727743
Glucocorticoid receptor IC50 = 31.62 nM 7.5 Transrepression activity at glucocorticoid receptor-mediated antiinflammatory ac... 20727743
Mineralocorticoid receptor IC50 = 38.0 nM 7.42 Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass... 17181172
HFF IC50 = 59.0 nM 7.23 Inhibition of IL1-stimulated IL6 production in HFF cells 17181172
Mineralocorticoid receptor IC50 = 79.43 nM 7.1 Binding affinity to human recombinant mineralocorticoid receptor expressed in ba... 20727743
HFF EC50 = 91.0 nM 7.04 Induction of aromatase activity in HFF cells assessed as production of beta estr... 17181172
Androgen receptor IC50 = 630.96 nM 6.2 Binding affinity to human recombinant androgen receptor expressed in baculovirus... 20727743

Literature References

PubMed DOI Target Context # Activities
20727743 10.1016/j.bmcl.2010.07.125 Glucocorticoid receptor 7
17181172 10.1021/jm061273t HFF 4
17181172 10.1021/jm061273t HeLa 2
17181172 10.1021/jm061273t Glucocorticoid receptor 1
17181172 10.1021/jm061273t Mineralocorticoid receptor 1
17181172 10.1021/jm061273t Progesterone 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