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Compound Detail

CHEMBL205978

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COc1ccccc1-c1ccc2c(c1)C(CSC1CCCC1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205978
Phase Preclinical
Structure Type MOL
InChI Key XVBNVAJRAFBUFP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.6
MW (Da)
6.63
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NOS
MW 379.57
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.26 6.26 548.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 548.0 nM 6.26 Binding affinity to human GR 16386422

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

Data from ChEMBL 36 via Core Engine