Compound Detail
CHEMBL109861
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Basic Information
| ChEMBL ID | CHEMBL109861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTMGFNYLYGWAKT-JTQLQIEISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
443.0
MW (Da)
2.69
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.42 | 5.42 | 3810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 60.0 | nM | 7.22 | Inhibitory activity against matrix metalloprotease-8 | 11563922 |
| Matrix metalloproteinase-14 | Ki | = | 250.0 | nM | 6.6 | In vitro inhibitory activity against the catalytic domain of human matrix metall... | 11563922 |
| Macrophage metalloelastase | Ki | = | 360.0 | nM | 6.44 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
| 72 kDa type IV collagenase | Ki | = | 550.0 | nM | 6.26 | In vitro inhibitory activity against the catalytic domain of the human matrix me... | 11563922 |
| Matrix metalloproteinase-9 | Ki | = | 800.0 | nM | 6.1 | In vitro inhibition of human matrix metalloprotease-9 | 11563922 |
| Interstitial collagenase | Ki | = | 1040.0 | nM | 5.98 | In vitro inhibitory activity against the catalytic domain of the human matrix me... | 11563922 |
| Collagenase 3 | Ki | = | 3810.0 | nM | 5.42 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563922 | 10.1021/jm010887p | Interstitial collagenase | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine