Compound Detail
CHEMBL108494
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C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
Basic Information
| ChEMBL ID | CHEMBL108494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBSMJAHZPVXQCK-HIGJEIRPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.14
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.39 | 6.39 | 410.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 5.51 | 5.51 | 3070.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | Ki | = | 410.0 | nM | 6.39 | In Vitro inhibitory activity against the catalytic domain of the matrix metallop... | 11563922 |
| Macrophage metalloelastase | Ki | = | 410.0 | nM | 6.39 | Inhibition of MMP12 | 18790648 |
| Matrix metalloproteinase-14 | Ki | = | 3070.0 | nM | 5.51 | In vitro inhibitory activity against the catalytic domain of human matrix metall... | 11563922 |
| Matrix metalloproteinase-14 | Ki | = | 3070.0 | nM | 5.51 | Inhibition of MMP14 | 18790648 |
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 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Macrophage metalloelastase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine