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Compound Detail

CHEMBL450462

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CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450462
Phase Preclinical
Structure Type MOL
InChI Key UEYZJTDXAXRBSV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
4.76
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN3O2
MW 387.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 125.89 nM 6.9 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