Compound Detail
CHEMBL123515
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Basic Information
| ChEMBL ID | CHEMBL123515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKCYUNDBAMPXFG-RELWKKBWSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
5.51
ALogP
3
HBA
0
HBD
21.7
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 6.71
IC50 2 meas. best 8.1
Ki 2 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.61 | 8.61 | 2.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 6.71 | 6.71 | 196.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 6.71 | 6.71 | 194.0 | 1 |
| Cannabinoid receptor CHEMBL2111385 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 2.43 | nM | 8.61 | Displacement of [3H]-CP55940 from human CB1 receptor | 27482723 |
| Cannabinoid receptor 2 | Ki | = | 4.07 | nM | 8.39 | Displacement of [3H]-CP55940 from human CB2 receptor | 27482723 |
| Mus musculus | IC50 | = | 8.0 | nM | 8.1 | Concentration required for inhibition of electrically stimulated contraction of ... | - |
| Cannabinoid receptor 1 | EC50 | = | 196.0 | nM | 6.71 | Agonist activity at human CB1R expressed in CHO cells by Ca2+ flux assay | 27482723 |
| Cannabinoid receptor 2 | EC50 | = | 194.0 | nM | 6.71 | Agonist activity at human CB2R expressed in CHO cells by Ca2+ flux assay | 27482723 |
| Cannabinoid receptor | IC50 | = | 900.0 | nM | 6.05 | Displacement of 0.5 nM [3H](R)-(+)-WIN-55212-2 from Cannabinoid receptor of rat ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27482723 | 10.1021/acs.jmedchem.6b00516 | ADMET | 6 |
| 27482723 | 10.1021/acs.jmedchem.6b00516 | Rattus norvegicus | 3 |
| 27482723 | 10.1021/acs.jmedchem.6b00516 | Cannabinoid receptor 1 | 3 |
| 27482723 | 10.1021/acs.jmedchem.6b00516 | Cannabinoid receptor 2 | 3 |
| - | 10.1016/0960-894X(95)00040-Z | Mus musculus | 2 |
| - | 10.1016/0960-894X(95)00040-Z | Prostaglandin-H2 D-isomerase | 1 |
| - | 10.1016/0960-894X(95)00040-Z | Cannabinoid receptor | 1 |
Data from ChEMBL 36 via Core Engine