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Compound Detail

CHEMBL182151

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COc1ccc(S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182151
Phase Preclinical
Structure Type MOL
InChI Key SQYIOMVVUUXDFL-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.27
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F3NO4S
MW 387.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

Ki 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 31.0 nM 7.51 Binding affinity for cannabinoid receptor 2 was determined by using [35S]GTP-gam... 15664857

Literature References

PubMed DOI Target Context # Activities
15664857 10.1016/j.bmcl.2004.11.007 Unchecked 1

Data from ChEMBL 36 via Core Engine