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Compound Detail

CHEMBL270546

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CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270546
Phase Preclinical
Structure Type MOL
InChI Key GWKGBPWEUPDTSJ-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
6.51
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35NO3
MW 445.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

Ki 7 meas. best 9.06
EC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 9.06 9.0525 0.9 4
Cannabinoid receptor 1
CHEMBL218
 Ki 7.48 7.48 33.0 3
Cannabinoid receptor 2
CHEMBL253
 EC50 6.87 6.87 135.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 0.88 nM 9.06 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 0.8913 nM 9.05 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 0.9 nM 9.05 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 0.8913 nM 9.05 Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK... 21835510
Cannabinoid receptor 1 Ki = 33.11 nM 7.48 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 33.0 nM 7.48 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 33.0 nM 7.48 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 2 EC50 = 135.0 nM 6.87 Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess... 18311894

Literature References

PubMed DOI Target Context # Activities
18311894 10.1021/jm7011613 Cannabinoid receptor 2 4
18311894 10.1021/jm7011613 Cannabinoid receptor 1 2
18311894 10.1021/jm7011613 Unchecked 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 1 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 2 1
21183257 10.1016/j.ejmech.2010.11.034 Unchecked 1
21835510 10.1016/j.ejmech.2011.07.023 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine