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Compound Detail

CHEMBL485013

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CC(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485013
Phase Preclinical
Structure Type MOL
InChI Key UBGVLKZTVPOVTN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
5.25
ALogP
3
HBA
0
HBD
38.1
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 C21H19Cl2N3O
MW 400.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

Ki 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.6 8.43 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 2.5 nM 8.6 Binding affinity to CB1 receptor 19351113
Cannabinoid receptor 1 Ki = 5.5 nM 8.26 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