Compound Detail
CHEMBL4782422
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Basic Information
| ChEMBL ID | CHEMBL4782422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISMYNYFEVMBAEI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
3.87
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.19 | 7.19 | 64.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 64.5 | nM | 7.19 | Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincuba... | 32380361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32380361 | 10.1016/j.ejmech.2020.112282 | Acetylcholinesterase | 3 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Cholinesterase | 3 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] B | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Unchecked | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | SH-SY5Y | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | HepG2 | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | ADMET | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine