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Compound Detail

CHEMBL379024

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COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379024
Phase Preclinical
Structure Type MOL
InChI Key VRGIPALWMYWNEK-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
7.06
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.40
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 C27H28FNOS
MW 433.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.55

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.35 7.17 45.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 45.0 nM 7.35 Inhibition of Dexamethasone induced GR transactivation of MMTV luciferase in HeL... 16386422
Glucocorticoid receptor IC50 = 84.0 nM 7.08 Binding affinity to human GR 16386422
Glucocorticoid receptor IC50 = 84.0 nM 7.08 Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence... 17681466

Literature References

PubMed DOI Target Context # Activities
16386422 10.1016/j.bmcl.2005.12.043 Glucocorticoid receptor 2
16386422 10.1016/j.bmcl.2005.12.043 Progesterone receptor 1
16386422 10.1016/j.bmcl.2005.12.043 Estrogen receptor 1
16386422 10.1016/j.bmcl.2005.12.043 Mineralocorticoid receptor 1
16386422 10.1016/j.bmcl.2005.12.043 HFF 1
17681466 10.1016/j.bmcl.2007.07.021 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Progesterone receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Mineralocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Estrogen receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Liver microsomes 1
17681466 10.1016/j.bmcl.2007.07.021 Fibroblast 1

Data from ChEMBL 36 via Core Engine