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Compound Detail

CHEMBL238781

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C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCC2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238781
Phase Preclinical
Structure Type MOL
InChI Key WQDDSZLDQAHIIF-QRWMCTBCSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
5.45
ALogP
3
HBA
2
HBD
64.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO2
MW 337.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.59

Activity Summary

Ki 5 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.98 6.98 104.7 2
Cannabinoid receptor 1
CHEMBL218
 Ki 6.59 6.59 255.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 105.0 nM 6.98 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 104.71 nM 6.98 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 1 Ki = 257.04 nM 6.59 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 255.0 nM 6.59 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 257.04 nM 6.59 Binding affinity to CB1 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
17980589 10.1016/j.bmcl.2007.10.044 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine