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Compound Detail

CHEMBL123093

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CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123093
Phase Preclinical
Structure Type MOL
InChI Key BGEQLQHMNLYKKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
7.02
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36O4
MW 424.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.63

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 6.28 529.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 529.0 nM 6.28 Binding affinity was determined for Cannabinoid receptor 2 11020293

Literature References

PubMed DOI Target Context # Activities
11020293 10.1021/jm0001572 Cannabinoid receptor 1 1
11020293 10.1021/jm0001572 Cannabinoid receptor 2 1
11020293 10.1021/jm0001572 Cannabinoid receptor 1

Data from ChEMBL 36 via Core Engine