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Compound Detail

CHEMBL204571

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COc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204571
Phase Preclinical
Structure Type MOL
InChI Key MMEYJCDBDLRVJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
6.88
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NOS
MW 401.58
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 660.0 nM 6.18 Binding affinity to human PR 16386422

Literature References

PubMed DOI Target Context # Activities
16386422 10.1016/j.bmcl.2005.12.043 Glucocorticoid receptor 1
16386422 10.1016/j.bmcl.2005.12.043 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine