Compound Detail
CHEMBL3941301
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Basic Information
| ChEMBL ID | CHEMBL3941301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWMWOBMERLAIGE-YMNVWFMLSA-N |
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
1.88
ALogP
10
HBA
2
HBD
124.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.32 | 6.48 | 47.6 | 5 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.77 | 5.77 | 1709.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.75 | 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 | = | 47.6 | nM | 7.32 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 536.0 | nM | 6.27 | BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... | - |
| Beta-secretase 1 | IC50 | = | 536.0 | nM | 6.27 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Beta-secretase 1 | IC50 | = | 536.0 | nM | 6.27 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
| Beta-secretase 1 | IC50 | = | 536.0 | nM | 6.27 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
| Beta-secretase 2 | IC50 | = | 1709.0 | nM | 5.77 | Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 43000.0 | nM | 4.37 | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine