Compound Detail
CHEMBL5591662
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CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5591662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFAWJVBCLVAICC-HHTJIARGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.1
MW (Da)
7.26
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.85 | 7.85 | 14.1 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.84 | 7.84 | 14.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 6.03 | nM | 8.22 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| BaF3 | IC50 | = | 14.06 | nM | 7.85 | Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b... | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 14.41 | nM | 7.84 | 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 |
Data from ChEMBL 36 via Core Engine