Compound Detail
CHEMBL496211
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CN1CC(CC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL496211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOGZLMQCZGOADJ-FLJXZVEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
1.18
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.99 | 6.99 | 102.0 | 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 | = | 77.0 | nM | 7.11 | Inhibition of human recombinant ADAM10 | 19457660 |
| 72 kDa type IV collagenase | IC50 | = | 81.0 | nM | 7.09 | Inhibition of human MMP2 | 19457660 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 102.0 | nM | 6.99 | 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 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine