Compound Detail
CHEMBL110750
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Basic Information
| ChEMBL ID | CHEMBL110750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOIMZSMDPIJLFO-LBPRGKRZSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
2.74
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.36 | 6.36 | 436.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 110.0 | nM | 6.96 | Inhibitory activity against matrix metalloprotease-8 | 11563922 |
| Matrix metalloproteinase-9 | Ki | = | 160.0 | nM | 6.8 | In vitro inhibition of human matrix metalloprotease-9 | 11563922 |
| 72 kDa type IV collagenase | Ki | = | 270.0 | nM | 6.57 | In vitro inhibitory activity against the catalytic domain of the human matrix me... | 11563922 |
| Matrix metalloproteinase-14 | Ki | = | 340.0 | nM | 6.47 | Inhibition of matrix metalloprotease-14 | 11563922 |
| Collagenase 3 | Ki | = | 370.0 | nM | 6.43 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
| Macrophage metalloelastase | Ki | = | 440.0 | nM | 6.36 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
| Macrophage metalloelastase | Ki | = | 436.52 | nM | 6.36 | Inhibition of MMP12 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563922 | 10.1021/jm010887p | 72 kDa type IV collagenase | 1 |
| 11563922 | 10.1021/jm010887p | Neutrophil collagenase | 1 |
| 11563922 | 10.1021/jm010887p | Matrix metalloproteinase-9 | 1 |
| 11563922 | 10.1021/jm010887p | Macrophage metalloelastase | 1 |
| 11563922 | 10.1021/jm010887p | Collagenase 3 | 1 |
| 11563922 | 10.1021/jm010887p | Matrix metalloproteinase-14 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine