Compound Detail
CHEMBL3581225
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Basic Information
| ChEMBL ID | CHEMBL3581225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXWDJBMYGJCJFQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.7
MW (Da)
6.46
ALogP
5
HBA
1
HBD
45.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.14
Ki 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.11 | 7.11 | 77.4 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.48 | 5.48 | 3303.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 5.39 | 5.39 | 4036.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 72.0 | nM | 7.14 | Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inh... | 25466197 |
| Cannabinoid receptor 2 | Ki | = | 77.4 | nM | 7.11 | Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO-K1 cell mem... | 25466197 |
| Cannabinoid receptor 1 | Ki | = | 3303.0 | nM | 5.48 | Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell mem... | 25466197 |
| Cannabinoid receptor 1 | EC50 | = | 4036.0 | nM | 5.39 | Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inh... | 25466197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25466197 | 10.1016/j.bmcl.2014.11.003 | Cannabinoid receptor 2 | 2 |
| 25466197 | 10.1016/j.bmcl.2014.11.003 | Cannabinoid receptor 1 | 2 |
| 25466197 | 10.1016/j.bmcl.2014.11.003 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine