Compound Detail
CHEMBL5569696
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O=C(/C=C/CNC1CC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5569696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVPWMTUOJRIZIV-HWKANZROSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
527.0
MW (Da)
5.20
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.98 | 8.98 | 1.1 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 7.65 | 7.65 | 22.3 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.05 | nM | 8.98 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.91 | nM | 8.54 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| NCI-N87 | IC50 | = | 15.6 | nM | 7.81 | Antiproliferative activity against human NCI-N87 cells by CellTiter-Glo assay | 38518121 |
| HCC827 | IC50 | = | 22.29 | nM | 7.65 | Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay | 38518121 |
| BaF3 | IC50 | = | 31.64 | nM | 7.5 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | BaF3 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | Epidermal growth factor receptor | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | HCC827 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine