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Compound Detail

CHEMBL452804

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CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCCC3)cc1)n2CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452804
Phase Preclinical
Structure Type MOL
InChI Key VZGVIFSMXCJKCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
6.87
ALogP
4
HBA
0
HBD
47.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41N3O2
MW 475.68
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.21

Activity Summary

Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.28 6.28 526.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 526.0 nM 6.28 Displacement of [3H]CP-55940 from human CB2 receptor 18522867

Literature References

PubMed DOI Target Context # Activities
18522867 10.1016/j.bmcl.2008.05.073 Cannabinoid receptor 2 2
18522867 10.1016/j.bmcl.2008.05.073 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine