Compound Detail
CHEMBL185587
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Basic Information
| ChEMBL ID | CHEMBL185587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQEXSMDDEGSZJA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.50
ALogP
7
HBA
2
HBD
108.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.99
Ki 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.58 | 5.58 | 2613.0 | 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 | = | 102.0 | nM | 6.99 | Effect on TNF-Alpha release in LPS-stimulated human whole blood assay | 15357971 |
| Collagenase 3 | Ki | = | 2613.0 | nM | 5.58 | Inhibition of Matrix metalloprotease-13 (MMP-13) | 15357971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Interstitial collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | 72 kDa type IV collagenase | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Matrix metalloproteinase-9 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Collagenase 3 | 1 |
| 15357971 | 10.1016/j.bmcl.2004.06.049 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine