Compound Detail
CHEMBL4863615
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Basic Information
| ChEMBL ID | CHEMBL4863615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQBINWYKLBXRPW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
506.1
MW (Da)
7.39
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
EC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.71 | 4.71 | 19600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.39 | nM | 8.62 | Inhibition of human recombinant AChE using acetylthiocholine iodide as a substra... | 34418785 |
| Cholinesterase | IC50 | = | 64.0 | nM | 7.19 | Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate pr... | 34418785 |
| No relevant target | EC50 | = | 19600.0 | nM | 4.71 | Antioxidant activity assessed as free radical scavenging activity incubated for ... | 34418785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34418785 | 10.1016/j.ejmech.2021.113779 | No relevant target | 9 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Cholinesterase | 4 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | ADMET | 4 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Acetylcholinesterase | 3 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Beta-secretase 1 | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Amyloid-beta precursor protein | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Microtubule-associated protein tau | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | HT-22 | 1 |
Data from ChEMBL 36 via Core Engine