Compound Detail
CHEMBL442754
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Basic Information
| ChEMBL ID | CHEMBL442754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDNLTOXSGSRVFC-QPJJXVBHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
4.21
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.25 | 6.25 | 564.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.2 | 6.2 | 634.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.23 | 5.23 | 5890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of cell growth of SKBr3 cell lines using cell-based assay | 11495584 |
| Epidermal growth factor receptor | IC50 | = | 62.0 | nM | 7.21 | Inhibition of epidermal growth factor receptor using enzyme assay | 11495584 |
| A-431 | IC50 | = | 564.0 | nM | 6.25 | Inhibition of cell growth of human epidermoid carcinoma xenograft (A431) model u... | 11495584 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 634.0 | nM | 6.2 | Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay | 11495584 |
| SW-620 | IC50 | = | 5890.0 | nM | 5.23 | Inhibition of cell growth of SW620 cell lines using cell-based 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