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Compound Detail

CHEMBL409537

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CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409537
Phase Preclinical
Structure Type MOL
InChI Key IMVPJCWCKUNHSI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.21
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N3O4S
MW 447.60
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

Ki 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 5.39 5.39 4073.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 4073.8 nM 5.39 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894
Cannabinoid receptor 1 Ki = 4077.0 nM 5.39 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HE... 18311894

Literature References

PubMed DOI Target Context # Activities
18311894 10.1021/jm7011613 Cannabinoid receptor 2 3
18311894 10.1021/jm7011613 Cannabinoid receptor 1 2

Data from ChEMBL 36 via Core Engine