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

CHEMBL258242

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
Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258242
Phase Preclinical
Structure Type MOL
InChI Key QBYHIWHXBCPYCW-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
3.21
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.83
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 C21H34N2O4S
MW 410.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

Ki 6 meas. best 7.47
EC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 7.68 7.68 21.0 2
Cannabinoid receptor 2
CHEMBL253
 Ki 7.47 7.47 34.0 3
Cannabinoid receptor 1
CHEMBL218
 Ki 6.51 6.51 310.0 3
Cannabinoid receptor 1
CHEMBL218
 EC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 21.0 nM 7.68 Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay 18430570
Cannabinoid receptor 2 EC50 = 21.0 nM 7.68 Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GT... 19091565
Cannabinoid receptor 2 Ki = 34.0 nM 7.47 Displacement of [3H]CP-55940 from human cloned CB2 receptor 18430570
Cannabinoid receptor 2 Ki = 34.0 nM 7.47 Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spe... 19091565
Cannabinoid receptor 2 Ki = 34.0 nM 7.47 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 310.0 nM 6.51 Displacement of [3H]CP-55940 from human cloned CB1 receptor 18430570
Cannabinoid receptor 1 Ki = 310.0 nM 6.51 Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spe... 19091565
Cannabinoid receptor 1 Ki = 310.0 nM 6.51 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 1 EC50 = 920.0 nM 6.04 Agonist activity at human cloned CB1 receptor by [35S]GTPgammaS binding assay 18430570

Literature References

PubMed DOI Target Context # Activities
18430570 10.1016/j.bmcl.2008.04.006 Cannabinoid receptor 1 2
18430570 10.1016/j.bmcl.2008.04.006 Cannabinoid receptor 2 2
18430570 10.1016/j.bmcl.2008.04.006 Unchecked 2
19091565 10.1016/j.bmcl.2008.11.091 Cannabinoid receptor 2 2
19091565 10.1016/j.bmcl.2008.11.091 Cannabinoid receptor 1 1
19091565 10.1016/j.bmcl.2008.11.091 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

Data from ChEMBL 36 via Core Engine