Compound Detail
CHEMBL4217023
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Basic Information
| ChEMBL ID | CHEMBL4217023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXIAISRUEUDWOT-BLWXERESSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.09
ALogP
8
HBA
2
HBD
98.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 10.47 | 8.235 | 0.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.034 | nM | 10.47 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 990.0 | nM | 6.0 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... | 29613789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29613789 | 10.1021/acs.jmedchem.8b00246 | ADMET | 4 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 1 | 2 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Cathepsin D | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | No relevant target | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine