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

CHEMBL111724

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
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111724
Phase Preclinical
Structure Type MOL
InChI Key KAXNKZYLOMFBHO-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
6.43
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34O3
MW 382.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.21

Activity Summary

Ki 5 meas. best 10.0
EC50 2 meas. best 10.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 EC50 10.25 10.25 0.1 1
Cannabinoid receptor 1
CHEMBL218
 Ki 10.0 10.0 0.1 1
Cannabinoid receptor 1
CHEMBL3571
 Ki 10.0 9.37 0.1 2
Cannabinoid receptor 2
CHEMBL253
 Ki 9.7 9.7 0.2 2
Cannabinoid receptor 2
CHEMBL253
 EC50 9.68 9.68 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 EC50 = 0.056 nM 10.25 Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl... 9379442
Cannabinoid receptor 1 Ki = 0.1 nM 10.0 Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans... 9379442
Cannabinoid receptor 1 Ki = 0.1 nM 10.0 Binding affinity was determined for Cannabinoid receptor 1 11020293
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce... 9379442
Cannabinoid receptor 2 Ki = 0.2 nM 9.7 Binding affinity was determined for Cannabinoid receptor 2 11020293
Cannabinoid receptor 2 EC50 = 0.208 nM 9.68 Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ... 9379442
Cannabinoid receptor 1 Ki = 1.8 nM 8.74 Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c... 9379442

Literature References

PubMed DOI Target Context # Activities
9379442 10.1021/jm970126f Cannabinoid receptor 1 3
9379442 10.1021/jm970126f Cannabinoid receptor 2 2
11020293 10.1021/jm0001572 Cannabinoid receptor 1 1
11020293 10.1021/jm0001572 Cannabinoid receptor 2 1
11020293 10.1021/jm0001572 Cannabinoid receptor 1

Data from ChEMBL 36 via Core Engine