Compound Detail
CHEMBL498346
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Basic Information
| ChEMBL ID | CHEMBL498346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUBXDTLETUTKIJ-WOJBJXKFSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
370.6
MW (Da)
7.16
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.75 | 7.75 | 18.0 | 3 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.5 | 5.5 | 3134.0 | 2 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 5.5 | 5.5 | 3134.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 4.6 | nM | 8.34 | Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimul... | 20943404 |
| Cannabinoid receptor 2 | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]CP-55940 from human recombinant CB2 receptor | 19143566 |
| Cannabinoid receptor 2 | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells afte... | 20943404 |
| Cannabinoid receptor 2 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to CB2 receptor | 21872477 |
| Cannabinoid receptor 1 | Ki | = | 3134.0 | nM | 5.5 | Displacement of [3H]CP-55940 from human recombinant CB1 receptor | 19143566 |
| Cannabinoid receptor 1 | Ki | = | 3134.0 | nM | 5.5 | Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membr... | 20943404 |
| Cannabinoid receptor 1 | Ki | = | 3134.0 | nM | 5.5 | Binding affinity to CB1 receptor | 21872477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20943404 | 10.1016/j.bmc.2010.09.061 | Cannabinoid receptor 2 | 3 |
| 19143566 | 10.1021/jm801044g | Cannabinoid receptor 1 | 1 |
| 19143566 | 10.1021/jm801044g | Cannabinoid receptor 2 | 1 |
| 19143566 | 10.1021/jm801044g | Unchecked | 1 |
| 20943404 | 10.1016/j.bmc.2010.09.061 | Unchecked | 1 |
| 20943404 | 10.1016/j.bmc.2010.09.061 | Cannabinoid receptor 1 | 1 |
| 21872477 | 10.1016/j.bmc.2011.07.062 | Cannabinoid receptor 1 | 1 |
| 21872477 | 10.1016/j.bmc.2011.07.062 | Cannabinoid receptor 2 | 1 |
| 21872477 | 10.1016/j.bmc.2011.07.062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine