Compound Detail
CHEMBL5594407
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CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5594407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBZNHFHVVZMUSP-QPJJXVBHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
5.75
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.49 | 7.49 | 32.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 4.35 | nM | 8.36 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| NCI-N87 | IC50 | = | 6.79 | nM | 8.17 | Antiproliferative activity against human NCI-N87 cells by CellTiter-Glo assay | 38518121 |
| BaF3 | IC50 | = | 7.63 | nM | 8.12 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 32.24 | nM | 7.49 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 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 | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine