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Compound Detail

CHEMBL495546

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CCCCCCC(C)(C)c1cc(OC)c(C2(O)CCOCC2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495546
Phase Preclinical
Structure Type MOL
InChI Key WLPPOOUNJPNWKJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.95
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.63
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 C22H36O4
MW 364.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.45

Activity Summary

Ki 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.47 6.47 342.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 342.0 nM 6.47 Displacement of [3H]CP-55940 from human recombinant CB2 receptor 19143566

Literature References

PubMed DOI Target Context # Activities
19143566 10.1021/jm801044g Cannabinoid receptor 1 1
19143566 10.1021/jm801044g Cannabinoid receptor 2 1
19143566 10.1021/jm801044g Unchecked 1

Data from ChEMBL 36 via Core Engine