Compound Detail
CHEMBL2112369
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Basic Information
| ChEMBL ID | CHEMBL2112369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHVQWSMLJGXEQH-CWWFIGIMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.74
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.71 | 6.71 | 194.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.53 | 5.53 | 2921.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of cell growth of SKBr3 cell lines using cell-based assay | 11495584 |
| Epidermal growth factor receptor | IC50 | = | 194.0 | nM | 6.71 | Inhibition of epidermal growth factor receptor using enzyme assay | 11495584 |
| A-431 | IC50 | = | 353.0 | nM | 6.45 | Inhibition of cell growth of human epidermoid carcinoma xenograft (A431) model u... | 11495584 |
| SW-620 | IC50 | = | 2860.0 | nM | 5.54 | Inhibition of cell growth of SW620 cell lines using cell-based assay | 11495584 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2921.0 | nM | 5.53 | Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay | 11495584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495584 | 10.1021/jm0005555 | Epidermal growth factor receptor | 1 |
| 11495584 | 10.1021/jm0005555 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 11495584 | 10.1021/jm0005555 | A-431 | 1 |
| 11495584 | 10.1021/jm0005555 | SK-BR-3 | 1 |
| 11495584 | 10.1021/jm0005555 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine