Compound Detail
CHEMBL4453051
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Basic Information
| ChEMBL ID | CHEMBL4453051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZWIYXVNVZCOSL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
3.44
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iod... | 30784883 |
| Beta-secretase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-A... | 30784883 |
| Cholinesterase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incu... | 30784883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30784883 | 10.1016/j.ejmech.2019.02.030 | Cholinesterase | 1 |
| 30784883 | 10.1016/j.ejmech.2019.02.030 | Acetylcholinesterase | 1 |
| 30784883 | 10.1016/j.ejmech.2019.02.030 | Beta-secretase 1 | 1 |
| 30784883 | 10.1016/j.ejmech.2019.02.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine