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Compound Detail

CHEMBL271158

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CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271158
Phase Preclinical
Structure Type MOL
InChI Key NQTMRZNYLIGQCF-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.93
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO2
MW 339.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

Ki 8 meas. best 9.68
EC50 6 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 EC50 9.77 9.77 0.2 1
Cannabinoid receptor 2
CHEMBL253
 Ki 9.68 9.675 0.2 4
Cannabinoid receptor 2
CHEMBL253
 EC50 8.57 8.29 2.7 3
Cannabinoid receptor 1
CHEMBL218
 EC50 8.4 8.4 4.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 7.92 7.915 12.0 4
Cannabinoid receptor 1
CHEMBL3571
 EC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 0.17 nM 9.77 Agonist activity at rat CB2 receptor assessed as inhibition of forskolin-induced... 19921781
Cannabinoid receptor 2 Ki = 0.21 nM 9.68 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 0.21 nM 9.68 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19921781
Cannabinoid receptor 2 Ki = 0.2138 nM 9.67 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 0.2138 nM 9.67 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19921781
Cannabinoid receptor 2 EC50 = 2.7 nM 8.57 Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells ass... 19921781
Cannabinoid receptor 1 EC50 = 4.0 nM 8.4 Agonist activity at human recombinant CB1 receptor expressed in CHO cells assess... 19921781
Cannabinoid receptor 2 EC50 = 7.0 nM 8.15 Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess... 18311894
Cannabinoid receptor 2 EC50 = 7.0 nM 8.15 Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coe... 19921781
Cannabinoid receptor 1 EC50 = 12.0 nM 7.92 Agonist activity at rat CB1 receptor assessed as inhibition of forskolin-induced... 19921781
Cannabinoid receptor 1 Ki = 12.0 nM 7.92 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 12.0 nM 7.92 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CH... 19921781
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 12.3 nM 7.91 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CH... 19921781

Literature References

PubMed DOI Target Context # Activities
19921781 10.1021/jm901214q Cannabinoid receptor 2 8
19921781 10.1021/jm901214q Cannabinoid receptor 1 6
18311894 10.1021/jm7011613 Cannabinoid receptor 2 4
18311894 10.1021/jm7011613 Cannabinoid receptor 1 2
18311894 10.1021/jm7011613 Unchecked 1
19921781 10.1021/jm901214q Unchecked 1

Data from ChEMBL 36 via Core Engine