Compound Detail
CHEMBL5093195
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Basic Information
| ChEMBL ID | CHEMBL5093195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDXFKYHWRXWVOF-IBGZPJMESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
2.08
ALogP
8
HBA
2
HBD
135.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Ki 2 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | Ki | = | 0.29 | nM | 9.54 | Binding affinity to BACE2 (unknown origin) | 34553947 |
| Beta-secretase 1 | Ki | = | 0.69 | nM | 9.16 | Binding affinity to BACE1 (unknown origin) | 34553947 |
| Beta-secretase 1 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Amyloid-beta precursor protein | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild... | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059126 | 10.1021/acsmedchemlett.1c00445 | ADMET | 2 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 1 | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 2 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Beta-secretase 1 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine