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Compound Detail

CHEMBL206375

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C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(O)c3Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206375
Phase Preclinical
Structure Type MOL
InChI Key AZXWUJXCVIDGJV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.9
MW (Da)
6.22
ALogP
3
HBA
2
HBD
32.3
PSA (Ų)
0.48
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 C21H22ClNOS
MW 371.93
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.89 6.89 129.0 1
Progesterone receptor
CHEMBL208
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 129.0 nM 6.89 Binding affinity to human GR 16386422
Progesterone receptor IC50 = 960.0 nM 6.02 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