Compound Detail
CHEMBL3780020
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Basic Information
| ChEMBL ID | CHEMBL3780020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZWHYCOUQRVXMF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
3.91
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.06
Ki 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 55 CHEMBL1075322 | EC50 | 8.06 | 7.825 | 8.7 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.28 | 6.28 | 523.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 55 | EC50 | = | 8.67 | nM | 8.06 | Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells af... | 26789378 |
| G-protein coupled receptor 55 | EC50 | = | 25.4 | nM | 7.59 | Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assesse... | 26789378 |
| Cannabinoid receptor 2 | Ki | = | 523.0 | nM | 6.28 | Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cel... | 26789378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26789378 | 10.1021/acs.jmedchem.5b01331 | G-protein coupled receptor 55 | 4 |
| 26789378 | 10.1021/acs.jmedchem.5b01331 | Cannabinoid receptor 2 | 2 |
| 26789378 | 10.1021/acs.jmedchem.5b01331 | Cannabinoid receptor 1 | 1 |
| 26789378 | 10.1021/acs.jmedchem.5b01331 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine