Compound Detail
CHEMBL4088234
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Basic Information
| ChEMBL ID | CHEMBL4088234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQULGQNNJUBPOZ-PSLIRLAXSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
4.20
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 10.62 | 8.865 | 0.0 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.64 | 6.64 | 228.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.024 | nM | 10.62 | Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as re... | 27997172 |
| Beta-secretase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon ... | 27997172 |
| Beta-secretase 2 | IC50 | = | 228.0 | nM | 6.64 | Inhibition of BACE2 (unknown origin) by cell free assay | 27997172 |
| Cytochrome P450 2D6 | IC50 | = | 334.0 | nM | 6.48 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 27997172 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after... | 27997172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Beta-secretase 1 | 2 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Cathepsin D | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | ADMET | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Cytochrome P450 2D6 | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | No relevant target | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Beta-secretase 2 | 1 |
| 27997172 | 10.1021/acs.jmedchem.6b01451 | Liver | 1 |
Data from ChEMBL 36 via Core Engine