Compound Detail
CHEMBL5569663
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
CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5569663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPDCIBAUKILEGO-XCAQINLVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.1
MW (Da)
8.00
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 10.74 | nM | 7.97 | Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT... | 38518121 |
| Epidermal growth factor receptor | IC50 | = | 11.15 | nM | 7.95 | Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (... | 38518121 |
| BaF3 | IC50 | = | 47.04 | nM | 7.33 | 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 |
Data from ChEMBL 36 via Core Engine