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Compound Detail

CHEMBL555869

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CC(C)(C)c1ccc(C(=O)N2C(C(=O)NCc3ccccn3)CSC2c2cccc(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555869
Phase Preclinical
Structure Type MOL
InChI Key WAUKAQAVXNKWTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.09
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.56
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 C27H28FN3O2S
MW 477.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 5.13 5.13 7490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 7490.0 nM 5.13 Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells... 19520572

Literature References

PubMed DOI Target Context # Activities
19520572 10.1016/j.bmcl.2009.05.114 Cannabinoid receptor 1 2
19520572 10.1016/j.bmcl.2009.05.114 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine