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Compound Detail

CHEMBL3233405

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CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233405
Phase Preclinical
Structure Type MOL
InChI Key MRLLOLSGDYQJHB-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.5
MW (Da)
6.03
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O
MW 298.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.82

Activity Summary

Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 32.0 nM 7.5 Binding affinity to human CB2 receptor 23865723

Literature References

PubMed DOI Target Context # Activities
23865723 10.1021/jm4005626 Cannabinoid receptor 2 1
23865723 10.1021/jm4005626 Unchecked 1
23865723 10.1021/jm4005626 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine