Compound Detail
CHEMBL1080990
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Basic Information
| ChEMBL ID | CHEMBL1080990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NURBYSCFSBBMLZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
5.56
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.03 | 6.03 | 934.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 934.0 | nM | 6.03 | Inhibition of HER2 in human SKBR3 cells by HTRF assay | 19815412 |
| Epidermal growth factor receptor | IC50 | = | 1210.0 | nM | 5.92 | 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 |
Data from ChEMBL 36 via Core Engine