Compound Detail
CHEMBL3099497
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Basic Information
| ChEMBL ID | CHEMBL3099497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVQOVWDFVYXHFJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.8
MW (Da)
7.99
ALogP
5
HBA
3
HBD
75.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 8.08 | 8.08 | 8.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.23 | nM | 9.64 | Inhibition of human acetylcholine esterase | 24900626 |
| Cholinesterase | Ki | = | 8.26 | nM | 8.08 | Inhibition of human butyrylcholine esterase | 24900626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900626 | 10.1021/ml4002908 | Acetylcholinesterase | 2 |
| 24900626 | 10.1021/ml4002908 | Amyloid-beta precursor protein | 1 |
| 24900626 | 10.1021/ml4002908 | Unchecked | 1 |
| 24900626 | 10.1021/ml4002908 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine