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Compound Detail

CHEMBL463860

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O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463860
Phase Preclinical
Structure Type MOL
InChI Key XCSLRYGWAPFQHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.8
MW (Da)
4.65
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClF3N3O2
MW 413.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 251.19 nM 6.6 Agonist activity at human CB2 receptor expressed in yeast cells assessed as degr... 19010671

Literature References

PubMed DOI Target Context # Activities
19010671 10.1016/j.bmcl.2008.10.118 Cannabinoid receptor 1 2
19010671 10.1016/j.bmcl.2008.10.118 Cannabinoid receptor 2 2
19010671 10.1016/j.bmcl.2008.10.118 No relevant target 1

Data from ChEMBL 36 via Core Engine