Compound Detail
CHEMBL248172
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Basic Information
| ChEMBL ID | CHEMBL248172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNPXAHGTJQERBN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
1.60
ALogP
7
HBA
3
HBD
135.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Ki 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.45 | 5.45 | 3530.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.3 | 4.3 | 50000.0 | 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 | = | 44.0 | nM | 7.36 | Inhibition of porcine TACE | 17027261 |
| Collagenase 3 | Ki | = | 3530.0 | nM | 5.45 | Inhibition of MMP13 | 17027261 |
| Blood | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 17027261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Stromelysin-1 | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Matrilysin | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Macrophage metalloelastase | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Unchecked | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Blood | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | 72 kDa type IV collagenase | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine