Compound Detail
CHEMBL99414
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Basic Information
| ChEMBL ID | CHEMBL99414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPONHWSDHNCYFZ-TYZXPVIJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
1.75
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.95 | 5.95 | 1120.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.66 | 5.66 | 2193.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1120.5 | nM | 5.95 | Inhibition of human Butyrylcholinesterase | 9288171 |
| Acetylcholinesterase | IC50 | = | 2193.5 | nM | 5.66 | Inhibition of human acetylcholinesterase from erythrocytes (RBC) | 9288171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288171 | 10.1021/jm970210v | Acetylcholinesterase | 1 |
| 9288171 | 10.1021/jm970210v | Cholinesterase | 1 |
| 20684567 | 10.1021/jm100573q | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine