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Compound Detail

CHEMBL382785

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COc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382785
Phase Preclinical
Structure Type MOL
InChI Key LRGXRETVCQTMNN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
6.93
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.42
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 C27H29NOS
MW 415.60
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.71 6.71 194.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 194.0 nM 6.71 Binding affinity to human GR 16386422
Glucocorticoid receptor IC50 = 194.0 nM 6.71 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 Progesterone receptor 1
16386422 10.1016/j.bmcl.2005.12.043 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine