Compound Detail
CHEMBL4213900
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Basic Information
| ChEMBL ID | CHEMBL4213900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPUZYSOVMUVCPW-YJTVTXQSSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
6.95
ALogP
2
HBA
1
HBD
77.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.2
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.2 | 8.09 | 6.3 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 7.88 | 7.88 | 13.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhib... | 30196704 |
| Cannabinoid receptor 1 | Ki | = | 6.3 | nM | 8.2 | Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presen... | 30196704 |
| Cannabinoid receptor 2 | Ki | = | 8.5 | nM | 8.07 | Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell m... | 30196704 |
| Cannabinoid receptor 1 | Ki | = | 10.5 | nM | 7.98 | Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absenc... | 30196704 |
| Cannabinoid receptor 2 | Ki | = | 13.3 | nM | 7.88 | Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell m... | 30196704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30196704 | 10.1021/acs.jmedchem.8b00611 | Cannabinoid receptor 1 | 4 |
| 30196704 | 10.1021/acs.jmedchem.8b00611 | Cannabinoid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine