Compound Detail
CHEMBL514966
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Basic Information
| ChEMBL ID | CHEMBL514966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQQMJTPJWKIZIZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.56
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.74 | 5.74 | 1820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of human recombinant AChE by Ellman's method | 18396354 |
| Acetylcholinesterase | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's... | 21397996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397996 | 10.1016/j.ejmech.2011.02.019 | Acetylcholinesterase | 2 |
| 18396354 | 10.1016/j.ejmech.2008.02.035 | Acetylcholinesterase | 1 |
| 18396354 | 10.1016/j.ejmech.2008.02.035 | Cholinesterase | 1 |
| 21397996 | 10.1016/j.ejmech.2011.02.019 | Cholinesterase | 1 |
| 21397996 | 10.1016/j.ejmech.2011.02.019 | Cholinesterases; ACHE & BCHE | 1 |
| 24681980 | 10.1016/j.ejmech.2014.03.042 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine