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Compound Detail

CHEMBL108868

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CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108868
Phase Preclinical
Structure Type MOL
InChI Key FONCHEGPDSYFCG-FGZHOGPDSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
7.79
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H40O2
MW 396.62
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.04

Activity Summary

Ki 7 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 9.35 9.35 0.4 3
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.35 9.35 0.5 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.72 8.72 1.9 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.45 nM 9.35 Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940 12852753
Cannabinoid receptor 1 Ki = 0.4467 nM 9.35 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 0.45 nM 9.35 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.4467 nM 9.35 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 2 Ki = 1.92 nM 8.72 Compound was tested for its binding affinity against mouse spleen Cannabinoid re... 12852753
Cannabinoid receptor 2 Ki = 1.92 nM 8.72 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 1.905 nM 8.72 Binding affinity to CB2 receptor 17521177

Literature References

PubMed DOI Target Context # Activities
17521177 10.1021/jm0610705 Cannabinoid receptor 1 2
17521177 10.1021/jm0610705 Cannabinoid receptor 2 2
12852753 10.1021/jm020558c Cannabinoid receptor 1 1
12852753 10.1021/jm020558c Cannabinoid receptor 2 1
17980589 10.1016/j.bmcl.2007.10.044 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine