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Compound Detail

CHEMBL1277685

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CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1277685
Phase Preclinical
Structure Type MOL
InChI Key ORTVDISIJXKUAV-FCHUYYIVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.6
MW (Da)
6.52
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38O2
MW 370.58
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.65

Activity Summary

Ki 2 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 10.49 10.49 0.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.032 nM 10.49 Binding affinity to CB2 receptor 20943404
Cannabinoid receptor 1 Ki = 1.2 nM 8.92 Binding affinity to CB1 receptor 20943404

Literature References

PubMed DOI Target Context # Activities
20943404 10.1016/j.bmc.2010.09.061 Cannabinoid receptor 1 1
20943404 10.1016/j.bmc.2010.09.061 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine