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Compound Detail

CHEMBL485538

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O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485538
Phase Preclinical
Structure Type MOL
InChI Key HMPRRLJUDRDHCR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.2
MW (Da)
5.41
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.55
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 C20H14Cl2F3N3O
MW 440.25
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

Ki 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 8.77 8.64 1.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 1.7 nM 8.77 Binding affinity to CB1 receptor 19351113
Cannabinoid receptor 1 Ki = 3.1 nM 8.51 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