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Compound Detail

CHEMBL472856

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Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472856
Phase Preclinical
Structure Type MOL
InChI Key JUQFVKJYAGSDTL-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.64
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.87
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 C19H28N2O4S
MW 380.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.63

Activity Summary

Ki 6 meas. best 7.64
EC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 EC50 7.96 7.96 11.0 1
Cannabinoid receptor 2
CHEMBL253
 EC50 7.96 7.96 11.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 7.64 7.64 23.0 3
Cannabinoid receptor 1
CHEMBL218
 Ki 5.47 5.47 3400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 11.0 nM 7.96 Agonist activity at human cloned CB2 receptor assessed as stimulation of [35S]GT... 19091565
Cannabinoid receptor 2 EC50 = 11.0 nM 7.96 Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay 19919895
Cannabinoid receptor 2 Ki = 23.0 nM 7.64 Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spe... 19091565
Cannabinoid receptor 2 Ki = 23.0 nM 7.64 Displacement of [3H]CP-55940 from human CB2 receptor 19919895
Cannabinoid receptor 2 Ki = 23.0 nM 7.64 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 3400.0 nM 5.47 Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spe... 19091565
Cannabinoid receptor 1 Ki = 3400.0 nM 5.47 Displacement of [3H]CP-55940 from human CB1 receptor 19919895
Cannabinoid receptor 1 Ki = 3400.0 nM 5.47 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257

Literature References

PubMed DOI Target Context # Activities
19091565 10.1016/j.bmcl.2008.11.091 Cannabinoid receptor 2 3
19091565 10.1016/j.bmcl.2008.11.091 Liver microsomes 2
19091565 10.1016/j.bmcl.2008.11.091 Rattus norvegicus 2
19919895 10.1016/j.bmcl.2009.10.062 Cannabinoid receptor 2 2
19919895 10.1016/j.bmcl.2009.10.062 Liver microsomes 2
19091565 10.1016/j.bmcl.2008.11.091 Cannabinoid receptor 1 1
19091565 10.1016/j.bmcl.2008.11.091 Unchecked 1
19919895 10.1016/j.bmcl.2009.10.062 Cannabinoid receptor 1 1
19919895 10.1016/j.bmcl.2009.10.062 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