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Compound Detail

CHEMBL398905

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CCCCC(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 CHEMBL398905
Phase Preclinical
Structure Type MOL
InChI Key ADXMNDLGCLUVBL-QZTJIDSGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
6.47
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.64
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 C23H34O2
MW 342.52
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.75

Activity Summary

Ki 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 3.9 nM 8.41 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