Compound Detail
CHEMBL5572514
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5572514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXVZNVMICNOVJM-FNORWQNLSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
5.44
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 7.45 | 7.45 | 35.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.81 | nM | 9.09 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2.73 | nM | 8.56 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| NCI-N87 | IC50 | = | 7.94 | nM | 8.1 | Antiproliferative activity against human NCI-N87 cells by CellTiter-Glo assay | 38518121 |
| BaF3 | IC50 | = | 9.69 | nM | 8.01 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| BT-474 | IC50 | = | 17.93 | nM | 7.75 | Antiproliferative activity against human BT-474 cells by CellTiter-Glo assay | 38518121 |
| HCC827 | IC50 | = | 35.86 | nM | 7.45 | Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay | 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 | BT-474 | 1 |
| 38518121 | 10.1021/acs.jmedchem.3c02302 | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine