Compound Detail
CHEMBL496829
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CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL496829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABUEZYWKJKVJI-MZBJOSPHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
4.46
ALogP
4
HBA
2
HBD
90.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant ADAM10 | 19457660 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a... | 19457660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19457660 | 10.1016/j.bmcl.2009.04.143 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19457660 | 10.1016/j.bmcl.2009.04.143 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 19457660 | 10.1016/j.bmcl.2009.04.143 | Interstitial collagenase | 1 |
| 19457660 | 10.1016/j.bmcl.2009.04.143 | 72 kDa type IV collagenase | 1 |
| 19457660 | 10.1016/j.bmcl.2009.04.143 | Matrix metalloproteinase-9 | 1 |
| 19457660 | 10.1016/j.bmcl.2009.04.143 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine