Compound Detail
CHEMBL4780771
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Basic Information
| ChEMBL ID | CHEMBL4780771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEHIEWISZPIBHW-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.3
MW (Da)
5.32
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.5
Ki 2 meas. best 8.82
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.5 | 7.5 | 31.6 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.12 | 7.12 | 76.1 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 6.23 | 6.23 | 586.1 | 1 |
| Lysophosphatidylserine lipase ABHD12 CHEMBL5516 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell me... | 33002735 |
| Cannabinoid receptor 2 | EC50 | = | 31.63 | nM | 7.5 | Agonist activity at human CB2R expressed in CHO cell membranes after 90 mins by ... | 33002735 |
| Cannabinoid receptor 1 | Ki | = | 76.1 | nM | 7.12 | Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell me... | 33002735 |
| Cannabinoid receptor 1 | EC50 | = | 586.15 | nM | 6.23 | Agonist activity at human CB1R expressed in CHO cell membranes after 90 mins by ... | 33002735 |
| Lysophosphatidylserine lipase ABHD12 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate pre... | 33002735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33002735 | 10.1016/j.ejmech.2020.112858 | Cannabinoid receptor 1 | 2 |
| 33002735 | 10.1016/j.ejmech.2020.112858 | Cannabinoid receptor 2 | 2 |
| 33002735 | 10.1016/j.ejmech.2020.112858 | Fatty-acid amide hydrolase 1 | 1 |
| 33002735 | 10.1016/j.ejmech.2020.112858 | Monoglyceride lipase | 1 |
| 33002735 | 10.1016/j.ejmech.2020.112858 | Monoacylglycerol lipase ABHD6 | 1 |
| 33002735 | 10.1016/j.ejmech.2020.112858 | Lysophosphatidylserine lipase ABHD12 | 1 |
Data from ChEMBL 36 via Core Engine