Compound Detail
CHEMBL3235503
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Basic Information
| ChEMBL ID | CHEMBL3235503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WENTUEGJRGNGKW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.8
MW (Da)
7.45
ALogP
6
HBA
2
HBD
49.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.3 | 8.3 | 5.0 | 3 |
| Cholinesterase CHEMBL1914 | IC50 | 8.25 | 8.25 | 5.7 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 4.62 | 4.62 | 24200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.04 | nM | 8.3 | Inhibition of AChE (unknown origin) | 24131448 |
| Acetylcholinesterase | IC50 | = | 5.04 | nM | 8.3 | Inhibition of human AChE | 28728108 |
| Acetylcholinesterase | IC50 | = | 5.04 | nM | 8.3 | Inhibition of human acetylcholinesterase using acetylthiocholine iodide as subst... | 30744931 |
| Cholinesterase | IC50 | = | 5.66 | nM | 8.25 | Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide ... | 30744931 |
| Amyloid-beta precursor protein | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of amyloid beta (unknown origin) aggregation | 24131448 |
| Amyloid-beta precursor protein | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of HFIP pretreated amyloid beta (1-42) (unknown origin) self aggregat... | 30744931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24131448 | 10.1021/jm400970m | Acetylcholinesterase | 2 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 2 |
| 24131448 | 10.1021/jm400970m | Amyloid-beta precursor protein | 1 |
| 28728108 | 10.1016/j.ejmech.2017.06.048 | Acetylcholinesterase | 1 |
| 28728108 | 10.1016/j.ejmech.2017.06.048 | Amyloid-beta precursor protein | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Cholinesterase | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine