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Compound Detail

CHEMBL113230

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CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113230
Phase Preclinical
Structure Type MOL
InChI Key WFUIRMQOOAUKII-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
6.21
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.33
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 C23H28O3
MW 352.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.53

Activity Summary

Ki 6 meas. best 8.51
EC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.51 8.135 3.1 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 8.51 8.51 3.1 1
Cannabinoid receptor 2
CHEMBL253
 EC50 8.34 8.34 4.6 1
Cannabinoid receptor 1
CHEMBL3571
 EC50 8.02 8.02 9.6 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 7.49 7.3467 32.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 3.1 nM 8.51 Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes 18038967
Cannabinoid receptor 2 Ki = 3.1 nM 8.51 Binding affinity to CB2 (unknown origin) 27494166
Cannabinoid receptor 2 EC50 = 4.6 nM 8.34 Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ... 9379442
Cannabinoid receptor 1 EC50 = 9.6 nM 8.02 Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl... 9379442
Cannabinoid receptor 2 Ki = 17.3 nM 7.76 Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce... 9379442
Cannabinoid receptor 1 Ki = 32.7 nM 7.49 Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans... 9379442
Cannabinoid receptor 1 Ki = 39.0 nM 7.41 Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes 18038967
Cannabinoid receptor 1 Ki = 72.5 nM 7.14 Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c... 9379442

Literature References

PubMed DOI Target Context # Activities
9379442 10.1021/jm970126f Cannabinoid receptor 1 3
18038967 10.1021/jm070441u Cannabinoid receptor 2 3
9379442 10.1021/jm970126f Cannabinoid receptor 2 2
18038967 10.1021/jm070441u Cannabinoid receptor 1 1
18038967 10.1021/jm070441u Unchecked 1
27494166 10.1016/j.ejmech.2016.07.057 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine