Compound Detail
CHEMBL219105
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Basic Information
| ChEMBL ID | CHEMBL219105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCCUTKPNUYYNML-ROUUACIJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
1.91
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 64.0 | nM | 7.19 | Inhibition of MMP2 | 17256836 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of ADAM10 | 17256836 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Her2 sheddase activity in BT474 cell line | 17256836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256836 | 10.1021/jm061344o | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 17256836 | 10.1021/jm061344o | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 17256836 | 10.1021/jm061344o | Interstitial collagenase | 1 |
| 17256836 | 10.1021/jm061344o | 72 kDa type IV collagenase | 1 |
| 17256836 | 10.1021/jm061344o | Stromelysin-1 | 1 |
| 17256836 | 10.1021/jm061344o | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine