Compound Detail
CHEMBL361660
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Basic Information
| ChEMBL ID | CHEMBL361660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQQLHRZJJNJFJR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
158.2
MW (Da)
2.13
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.12
Kd 2 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase TEC CHEMBL5025 | Kd | 4.21 | 4.21 | 61000.0 | 1 |
| Tyrosine-protein kinase TEC CHEMBL5025 | EC50 | 4.12 | 4.12 | 75000.0 | 1 |
| SH2/SH3 adapter protein NCK1 CHEMBL4846 | EC50 | 4.05 | 4.05 | 90000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Kd | 2.8 | 2.8 | 1600000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase TEC | Kd | = | 61000.0 | nM | 4.21 | Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence p... | 15481978 |
| Tyrosine-protein kinase TEC | EC50 | = | 75000.0 | nM | 4.12 | Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence p... | 15481978 |
| SH2/SH3 adapter protein NCK1 | EC50 | = | 90000.0 | nM | 4.05 | Displacement of PRP-1 peptide from human Nck kinase SH3 domain by fluorescence p... | 15481978 |
| Beta-secretase 1 | Kd | = | 1600000.0 | nM | 2.8 | Binding affinity to BACE1 by surface plasmon resonance method | 22165820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481978 | 10.1021/jm049533z | Tyrosine-protein kinase TEC | 2 |
| 15481978 | 10.1021/jm049533z | SH2/SH3 adapter protein NCK1 | 1 |
| 22165820 | 10.1021/jm201441k | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine