Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL480399

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCC1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)cc1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480399
Phase Preclinical
Structure Type MOL
InChI Key SKHKSXCAADVULV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.88
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.70
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 C22H24F3N3O2
MW 419.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 EC50 6.7 6.7 199.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL - - Rattus norvegicus
CL - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 199.53 nM 6.7 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 Liver microsomes 2
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
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 1A2 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2C9 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2C19 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 2D6 1
19010671 10.1016/j.bmcl.2008.10.118 Cytochrome P450 3A4 1
19010671 10.1016/j.bmcl.2008.10.118 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine