Compound Detail
CHEMBL3355722
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CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3355722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGWZAHYVUANFST-QYZOEREBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
0.37
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Matrix metalloproteinase-17 CHEMBL2937 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant MMP12 catalytic domain Mca-Pro-Leu-Gly-Leu-Dpa-A... | 25438884 |
| Matrix metalloproteinase-17 | IC50 | = | 5.7 | nM | 8.24 | Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2 | 25438884 |
| 72 kDa type IV collagenase | IC50 | = | 7.4 | nM | 8.13 | Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-... | 25438884 |
| Matrix metalloproteinase-9 | IC50 | = | 19.5 | nM | 7.71 | Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-... | 25438884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25438884 | 10.1016/j.bmc.2014.11.013 | Matrix metalloproteinase-17 | 1 |
| 25438884 | 10.1016/j.bmc.2014.11.013 | Macrophage metalloelastase | 1 |
| 25438884 | 10.1016/j.bmc.2014.11.013 | Matrix metalloproteinase-9 | 1 |
| 25438884 | 10.1016/j.bmc.2014.11.013 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine