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Compound Detail

CHEMBL109393

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CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109393
Phase Preclinical
Structure Type MOL
InChI Key WREHREIPYKSRLY-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

366.6
MW (Da)
7.24
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.55
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 C25H34O2
MW 366.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.94

Activity Summary

Ki 9 meas. best 9.02
EC50 2 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 EC50 9.74 9.74 0.2 1
Cannabinoid receptor 2
CHEMBL253
 EC50 9.1 9.1 0.8 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.02 8.7333 0.9 3
Cannabinoid receptor 1
CHEMBL218
 Ki 9.0 8.85 1.0 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 8.96 8.96 1.1 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.82 8.7633 1.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 EC50 = 0.18 nM 9.74 Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl... 9379442
Cannabinoid receptor 2 EC50 = 0.79 nM 9.1 Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ... 9379442
Cannabinoid receptor 1 Ki = 0.95 nM 9.02 Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes 18038967
Cannabinoid receptor 1 Ki = 1.0 nM 9.0 Binding affinity was determined for Cannabinoid receptor 1 11020293
Cannabinoid receptor 2 Ki = 1.1 nM 8.96 Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes 18038967
Cannabinoid receptor 2 Ki = 1.5 nM 8.82 Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce... 9379442
Cannabinoid receptor 2 Ki = 1.5 nM 8.82 Compound was tested for inhibition of Adenylyl cyclase in cannabinoid receptor 2... 11020293
Cannabinoid receptor 1 Ki = 2.0 nM 8.7 Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans... 9379442
Cannabinoid receptor 1 Ki = 2.0 nM 8.7 Compound was tested for inhibition of Adenylyl cyclase in cannabinoid receptor 1... 11020293
Cannabinoid receptor 2 Ki = 2.24 nM 8.65 Binding affinity was determined for cannabinoid receptor 2 11020293
Cannabinoid receptor 1 Ki = 3.3 nM 8.48 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
9379442 10.1021/jm970126f Cannabinoid receptor 2 2
11020293 10.1021/jm0001572 Cannabinoid receptor 1 2
11020293 10.1021/jm0001572 Cannabinoid receptor 2 2
18038967 10.1021/jm070441u Cannabinoid receptor 2 2
11020293 10.1021/jm0001572 Cannabinoid receptor 1
18038967 10.1021/jm070441u Cannabinoid receptor 1 1
18038967 10.1021/jm070441u Unchecked 1

Data from ChEMBL 36 via Core Engine