Compound Detail
CHEMBL189197
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Basic Information
| ChEMBL ID | CHEMBL189197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSKICCPQEZRQEC-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
223.1
MW (Da)
2.58
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.24
IC50 1 meas. best 3.47
Kd 1 meas. best 3.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase TEC CHEMBL5025 | EC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Kd | 3.58 | 3.58 | 266000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 3.47 | 3.47 | 338000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase TEC | EC50 | = | 58000.0 | nM | 4.24 | Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence p... | 15481978 |
| Beta-secretase 1 | Kd | = | 266000.0 | nM | 3.58 | Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay | 21707077 |
| Beta-secretase 1 | IC50 | = | 338000.0 | nM | 3.47 | Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins b... | 21707077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21707077 | 10.1021/jm200544q | Beta-secretase 1 | 3 |
| 15481978 | 10.1021/jm049533z | Tyrosine-protein kinase TEC | 1 |
Data from ChEMBL 36 via Core Engine