Compound Detail
CHEMBL429669
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O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL429669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMPZOWIAKRPTEQ-SFTDATJTSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.63
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.58 | 7.505 | 26.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.58 | 5.58 | 2623.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.4 | 5.4 | 4000.0 | 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 | = | 26.0 | nM | 7.58 | Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... | 18036818 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 37.0 | nM | 7.43 | Binding affinity to ADAM10 | 18036818 |
| 72 kDa type IV collagenase | IC50 | = | 106.0 | nM | 6.97 | Binding affinity to MMP2 | 18036818 |
| Matrix metalloproteinase-9 | IC50 | = | 2623.0 | nM | 5.58 | Binding affinity to MMP9 | 18036818 |
| Stromelysin-1 | IC50 | = | 4000.0 | nM | 5.4 | Binding affinity to MMP3 | 18036818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Disintegrin and metalloproteinase domain-containing protein 10 | 2 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Interstitial collagenase | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | 72 kDa type IV collagenase | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Stromelysin-1 | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine