Compound Detail
CHEMBL4799313
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Basic Information
| ChEMBL ID | CHEMBL4799313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FASDVEQGWLQBRA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
2.99
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincuba... | 32380361 |
| Acetylcholinesterase | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 32380361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] B | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Acetylcholinesterase | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Cholinesterase | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine