Compound Detail
CHEMBL4099046
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Basic Information
| ChEMBL ID | CHEMBL4099046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLDAYDCSQFECEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
2.79
ALogP
6
HBA
3
HBD
111.4
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 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 27951490 |
| Amyloid-beta precursor protein | IC50 | = | 14400.0 | nM | 4.84 | Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) agg... | 27951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Amyloid-beta precursor protein | 3 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Acetylcholinesterase | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine