Compound Detail
CHEMBL3632637
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CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL3632637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRNJBFWSGJXXBX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
5.42
ALogP
10
HBA
2
HBD
124.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.48 | 5.48 | 3290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of EGFR (unknown origin) after 120 mins by HotSpot assay | 26475520 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3290.0 | nM | 5.48 | Inhibition of HER2 (unknown origin) after 120 mins by HotSpot assay | 26475520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26475520 | 10.1016/j.bmcl.2015.10.003 | Epidermal growth factor receptor | 1 |
| 26475520 | 10.1016/j.bmcl.2015.10.003 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine