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Compound Detail

CHEMBL471984

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CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2cc[n+]([O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471984
Phase Preclinical
Structure Type MOL
InChI Key GXCDURDYHKYIFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.19
ALogP
5
HBA
0
HBD
74.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O3
MW 458.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.79

Activity Summary

Ki 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.23 6.23 588.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 588.0 nM 6.23 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