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Compound Detail

CHEMBL272882

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COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272882
Phase Preclinical
Structure Type MOL
InChI Key SHHVJVSDLZXOHR-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.94
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO3
MW 369.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.43

Activity Summary

Ki 7 meas. best 8.34
EC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.34 8.34 4.6 4
Cannabinoid receptor 2
CHEMBL253
 EC50 7.21 7.21 61.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 6.55 6.55 280.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 4.571 nM 8.34 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 4.6 nM 8.34 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 4.6 nM 8.34 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 4.571 nM 8.34 Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK... 21835510
Cannabinoid receptor 2 EC50 = 61.0 nM 7.21 Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess... 18311894
Cannabinoid receptor 1 Ki = 281.84 nM 6.55 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 282.0 nM 6.55 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 280.0 nM 6.55 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257

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