Compound Detail
CHEMBL90595
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Basic Information
| ChEMBL ID | CHEMBL90595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQMMBUOYOGSCCG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
4.56
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.52 | 6.52 | 302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of cell growth of SKBr3 cell lines using cell-based assay | 11495584 |
| A-431 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of cell growth of human epidermoid carcinoma xenograft (A431) model u... | 11495584 |
| Epidermal growth factor receptor | IC50 | = | 57.0 | nM | 7.24 | Inhibition of epidermal growth factor receptor using enzyme assay | 11495584 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay | 11495584 |
| SW-620 | IC50 | = | 302.0 | nM | 6.52 | 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