Compound Detail
CHEMBL4076334
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Basic Information
| ChEMBL ID | CHEMBL4076334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYOHDNVAVCHIJW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
6.32
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Ki 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.92 | 5.91 | 1200.0 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 4.84 | 4.84 | 14400.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins... | 29400965 |
| Cholinesterase | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins... | 29400965 |
| Cannabinoid receptor 2 | Ki | = | 14400.0 | nM | 4.84 | Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... | 29400965 |
| Cannabinoid receptor 2 | IC50 | = | 15848.93 | nM | 4.8 | Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... | 29400965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cholinesterase | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Acetylcholinesterase | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cannabinoid receptor 2 | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cannabinoid receptor 1 | 1 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | U-266 | 1 |
Data from ChEMBL 36 via Core Engine