Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL584742

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584742
Phase Preclinical
Structure Type MOL
InChI Key QFKHXFSKJAJGEQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.96
ALogP
4
HBA
0
HBD
51.5
PSA (Ų)
0.76
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 C21H26N2O3
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

EC50 4 meas. best 10.15
Ki 4 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 EC50 10.15 10.15 0.1 1
Cannabinoid receptor 2
CHEMBL253
 Ki 9.74 9.74 0.2 2
Cannabinoid receptor 2
CHEMBL253
 EC50 9.01 8.855 1.0 2
Cannabinoid receptor 1
CHEMBL218
 Ki 6.46 6.455 350.0 2
Cannabinoid receptor 1
CHEMBL218
 EC50 5.45 5.45 3593.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 0.07 nM 10.15 Agonist activity at rat CB2 receptor assessed as inhibition of forskolin-induced... 19921781
Cannabinoid receptor 2 Ki = 0.18 nM 9.74 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19921781
Cannabinoid receptor 2 Ki = 0.182 nM 9.74 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE... 19921781
Cannabinoid receptor 2 EC50 = 0.97 nM 9.01 Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells ass... 19921781
Cannabinoid receptor 2 EC50 = 2.0 nM 8.7 Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coe... 19921781
Cannabinoid receptor 1 Ki = 350.0 nM 6.46 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CH... 19921781
Cannabinoid receptor 1 Ki = 354.81 nM 6.45 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CH... 19921781
Cannabinoid receptor 1 EC50 = 3593.0 nM 5.45 Agonist activity at human recombinant CB1 receptor expressed in CHO cells assess... 19921781

Literature References

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

Data from ChEMBL 36 via Core Engine