Compound Detail
CHEMBL5075933
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Basic Information
| ChEMBL ID | CHEMBL5075933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBXEBSSLRFPOM-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
423.8
MW (Da)
2.83
ALogP
7
HBA
2
HBD
122.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Amyloid-beta precursor protein | IC50 | = | 3.6 | nM | 8.44 | Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild... | 35059126 |
| Cytochrome P450 3A4 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human CYP3A4 by fluorescence plate reader analysis | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 3A4 | 2 |
| 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