Compound Detail
CHEMBL4518217
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COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4518217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYMSXYKQOWNDKR-RDTHBMROSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1235.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Matrix metalloproteinase-14 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-G... | 30522899 |
| Matrix metalloproteinase-9 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Interstitial collagenase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant human pro-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-... | 30522899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30522899 | 10.1016/j.bmc.2018.11.041 | Matrix metalloproteinase-14 | 8 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | Matrix metalloproteinase-9 | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | 72 kDa type IV collagenase | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | Interstitial collagenase | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | No relevant target | 1 |
| 30522899 | 10.1016/j.bmc.2018.11.041 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine