Compound Detail
CHEMBL179840
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Basic Information
| ChEMBL ID | CHEMBL179840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLRNWUFGTCSJDO-GGWOSOGESA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
4.83
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.06
IC50 1 meas. best 4.42
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.5 | 5.5 | 3140.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 5.06 | 5.06 | 8730.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 3140.0 | nM | 5.5 | Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CH... | 24900561 |
| Cannabinoid receptor 2 | EC50 | = | 8730.0 | nM | 5.06 | Agonist activity at recombinant human CB2 receptor expressed in CHO cells assess... | 24900561 |
| HepG2 | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity of compound against human liver tumor cell line (Hep-G2) was determ... | 15582432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900561 | 10.1021/ml300235q | Cannabinoid receptor 2 | 3 |
| 24900561 | 10.1021/ml300235q | Cannabinoid receptor 1 | 3 |
| 24900561 | 10.1021/ml300235q | G-protein coupled receptor 55 | 2 |
| 15582432 | 10.1016/j.bmcl.2004.10.011 | HepG2 | 1 |
| 24900561 | 10.1021/ml300235q | Monoglyceride lipase | 1 |
| 24900561 | 10.1021/ml300235q | Fatty-acid amide hydrolase 1 | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine