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Compound Detail

CHEMBL406399

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COCc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406399
Phase Preclinical
Structure Type MOL
InChI Key FRSWCIYESSAJBI-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
5.08
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.65
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 C24H33NO3
MW 383.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.46

Activity Summary

Ki 7 meas. best 7.6
EC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 7.6 7.59 25.0 4
Cannabinoid receptor 2
CHEMBL253
 EC50 7.39 7.39 41.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.77 5.77 1698.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 25.0 nM 7.6 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 25.7 nM 7.59 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 Ki = 25.7 nM 7.59 Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK... 21835510
Cannabinoid receptor 2 Ki = 26.0 nM 7.58 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 18311894
Cannabinoid receptor 2 EC50 = 41.0 nM 7.39 Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess... 18311894
Cannabinoid receptor 1 Ki = 1698.24 nM 5.77 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 1702.0 nM 5.77 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 1700.0 nM 5.77 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