Compound Detail
CHEMBL4864591
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Basic Information
| ChEMBL ID | CHEMBL4864591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHQZFPFZPQDYFM-HNAYVOBHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
2.08
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 33719429 |
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as r... | 33719429 |
| Beta-secretase 2 | IC50 | = | 631.0 | nM | 6.2 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 33719429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Beta-secretase 1 | 2 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Beta-secretase 2 | 1 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | ATP-dependent translocase ABCB1 | 1 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine