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Compound Detail

CHEMBL381719

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C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3F)cc21

Basic Information

ChEMBL ID CHEMBL381719
Phase Preclinical
Structure Type MOL
InChI Key OSHKIGHNCFPISW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
6.00
ALogP
2
HBA
1
HBD
12.0
PSA (Ų)
0.53
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 C21H22FNS
MW 339.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 360.0 nM 6.44 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