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Compound Detail

CHEMBL381431

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CC12CC3CC(C)(C1)CC(NC(=O)c1cn(Cc4ccccc4)c4ccccc4c1=O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381431
Phase Preclinical
Structure Type MOL
InChI Key PDDHHLKCLCQTPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.53
ALogP
3
HBA
1
HBD
51.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O2
MW 440.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.83

Activity Summary

Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.18 6.18 664.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 664.0 nM 6.18 Displacement of [3H]CP-55940 from human CB2 receptor 16392793

Literature References

PubMed DOI Target Context # Activities
16392793 10.1021/jm050467q Cannabinoid receptor 2 3
16392793 10.1021/jm050467q Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine