Compound Detail
CHEMBL4444849
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Basic Information
| ChEMBL ID | CHEMBL4444849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGLDJGOCUBPSEY-PXLXIMEGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
3.79
ALogP
4
HBA
0
HBD
34.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.2 | 5.2 | 6300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-A... | 30784883 |
| Beta-secretase 1 | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of BACE1 (unknown origin) | 36007469 |
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 |
| 36007469 | 10.1016/j.ejmech.2022.114689 | Glycogen synthase kinase-3 beta | 1 |
| 36007469 | 10.1016/j.ejmech.2022.114689 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine