Compound Detail
CHEMBL193316
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Basic Information
| ChEMBL ID | CHEMBL193316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKXIBRKQCXPSEK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
2.75
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Ki 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.0 | 7.495 | 1.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.3 | 5.3 | 5020.0 | 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 | = | 1.0 | nM | 9.0 | Inhibition of TACE | 19095454 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1030.0 | nM | 5.99 | In vitro inhibitory concentration against human tumor necrosis factor-alpha conv... | 15908214 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of porcine TACE | 17027261 |
| Collagenase 3 | Ki | = | 5020.0 | nM | 5.3 | In vitro binding affinity against matrix metalloprotease 13 | 15908214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15908214 | 10.1016/j.bmcl.2005.04.039 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15908214 | 10.1016/j.bmcl.2005.04.039 | Interstitial collagenase | 1 |
| 15908214 | 10.1016/j.bmcl.2005.04.039 | 72 kDa type IV collagenase | 1 |
| 15908214 | 10.1016/j.bmcl.2005.04.039 | Matrix metalloproteinase-9 | 1 |
| 15908214 | 10.1016/j.bmcl.2005.04.039 | Collagenase 3 | 1 |
| 15908214 | 10.1016/j.bmcl.2005.04.039 | Unchecked | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine