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Compound Detail

CHEMBL409647

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CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409647
Phase Preclinical
Structure Type MOL
InChI Key ZZTPACIJHCBASD-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.80
ALogP
4
HBA
0
HBD
55.0
PSA (Ų)
0.73
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 C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

Ki 7 meas. best 7.52
EC50 1 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.52 7.52 30.0 4
Cannabinoid receptor 2
CHEMBL253
 EC50 6.65 6.65 226.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.48 5.48 3310.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 30.2 nM 7.52 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 30.0 nM 7.52 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 30.0 nM 7.52 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 30.2 nM 7.52 Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK... 21835510
Cannabinoid receptor 2 EC50 = 226.0 nM 6.65 Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess... 18311894
Cannabinoid receptor 1 Ki = 3311.31 nM 5.48 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 3326.0 nM 5.48 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 3310.0 nM 5.48 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