Compound Detail
CHEMBL221698
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Basic Information
| ChEMBL ID | CHEMBL221698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKPUKZQRNSFQLM-JYJNAYRXSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
1.27
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.04 | 7.04 | 92.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.01 | 7.01 | 97.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.02 | 6.02 | 960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of Her2 sheddase activity in BT474 cell line | 17256836 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of HER-2 | 19635666 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of ADAM10 | 17256836 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 97.0 | nM | 7.01 | Inhibition of ADAM-10 | 19635666 |
| 72 kDa type IV collagenase | IC50 | = | 960.0 | nM | 6.02 | Inhibition of MMP2 | 17256836 |
| 72 kDa type IV collagenase | IC50 | = | 960.0 | nM | 6.02 | Inhibition of MMP-2 | 19635666 |
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 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine