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Compound Detail

CHEMBL1923778

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CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OCC(O)CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923778
Phase Preclinical
Structure Type MOL
InChI Key AMBJYHYRCYLOQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
6.43
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H50O6
MW 494.71
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.59

Activity Summary

Ki 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 310.0 nM 6.51 Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 ce... 22044209

Literature References

PubMed DOI Target Context # Activities
22044209 10.1021/jm200529h Cannabinoid receptor 1 1
22044209 10.1021/jm200529h Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine