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Compound Detail

CHEMBL552122

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COc1ccccc1N1CCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552122
Phase Preclinical
Structure Type MOL
InChI Key CJYCXOVKCZVPMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.00
ALogP
6
HBA
0
HBD
58.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N4O2S
MW 502.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.71

Activity Summary

Ki 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 5.64 5.64 2314.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 2314.0 nM 5.64 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