Compound Detail
CHEMBL1080506
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Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
Basic Information
| ChEMBL ID | CHEMBL1080506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDDJNPZYBJNIRP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.0
MW (Da)
4.44
ALogP
7
HBA
3
HBD
104.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.3 | 5.1 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HER2 by HTRF assay | 19815412 |
| Epidermal growth factor receptor | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of EGFR by HTRF assay | 19815412 |
| Epidermal growth factor receptor | IC50 | = | 12650.0 | nM | 4.9 | Inhibition of EGFR in human A431 cells by HTRF assay | 19815412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19815412 | 10.1016/j.bmcl.2009.09.038 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 19815412 | 10.1016/j.bmcl.2009.09.038 | Epidermal growth factor receptor | 2 |
| 19815412 | 10.1016/j.bmcl.2009.09.038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine