Compound Detail
CHEMBL4213983
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Basic Information
| ChEMBL ID | CHEMBL4213983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMSIXYWYTRVTIW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.23
ALogP
5
HBA
2
HBD
118.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 510.0 | nM | 6.29 | Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Al... | 29727184 |
| 72 kDa type IV collagenase | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... | 29727184 |
| Matrix metalloproteinase-9 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... | 29727184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29727184 | 10.1021/acs.jmedchem.8b00096 | No relevant target | 3 |
| 29727184 | 10.1021/acs.jmedchem.8b00096 | Matrix metalloproteinase-9 | 1 |
| 29727184 | 10.1021/acs.jmedchem.8b00096 | 72 kDa type IV collagenase | 1 |
| 29727184 | 10.1021/acs.jmedchem.8b00096 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine