Compound Detail
CHEMBL246576
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Cc1cc(COc2ccc(NC(=O)C[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL246576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSOHCNKODIJGFS-XHCCPWGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.22
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of porcine TACE | 17188863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17188863 | 10.1016/j.bmcl.2006.11.089 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17188863 | 10.1016/j.bmcl.2006.11.089 | Interstitial collagenase | 1 |
| 17188863 | 10.1016/j.bmcl.2006.11.089 | 72 kDa type IV collagenase | 1 |
| 17188863 | 10.1016/j.bmcl.2006.11.089 | Matrix metalloproteinase-9 | 1 |
| 17188863 | 10.1016/j.bmcl.2006.11.089 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine