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Compound Detail

CHEMBL482741

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CC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482741
Phase Preclinical
Structure Type MOL
InChI Key ICKXKXNHQRHUMS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
5.09
ALogP
4
HBA
0
HBD
47.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19Cl2N3O2
MW 416.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.19

Activity Summary

Ki 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.89 8.605 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 1.3 nM 8.89 Binding affinity to CB1 receptor 19351113
Cannabinoid receptor 1 Ki = 4.8 nM 8.32 Antagonist activity at human CB1 receptor expressed in CHOK1 cells assessed as i... 19351113

Literature References

PubMed DOI Target Context # Activities
19351113 10.1021/jm900255t Cannabinoid receptor 1 2
19351113 10.1021/jm900255t Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine