Compound Detail
CHEMBL2442887
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Basic Information
| ChEMBL ID | CHEMBL2442887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDYJIWZXMZGJQG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.33
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 490.0 | nM | 6.31 | Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrat... | 24028490 |
| Matrix metalloproteinase-9 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)A... | 24028490 |
| Matrix metalloproteinase-14 | Ki | = | 2100.0 | nM | 5.68 | Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)... | 24028490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24028490 | 10.1021/jm401217d | MMP-2/MMP-9 | 1 |
| 24028490 | 10.1021/jm401217d | Neutrophil collagenase | 1 |
| 24028490 | 10.1021/jm401217d | Matrilysin | 1 |
| 24028490 | 10.1021/jm401217d | Stromelysin-1 | 1 |
| 24028490 | 10.1021/jm401217d | Interstitial collagenase | 1 |
| 24028490 | 10.1021/jm401217d | Matrix metalloproteinase-14 | 1 |
| 24028490 | 10.1021/jm401217d | Matrix metalloproteinase-9 | 1 |
| 24028490 | 10.1021/jm401217d | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine