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Compound Detail

CHEMBL252742

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CCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252742
Phase Preclinical
Structure Type MOL
InChI Key ZKFMBNXOLWLPFN-RTBURBONSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.6
MW (Da)
6.86
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36O2
MW 356.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.81

Activity Summary

Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 2.7 nM 8.57 Binding affinity to CB1 receptor 17521177

Literature References

PubMed DOI Target Context # Activities
17521177 10.1021/jm0610705 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine