Compound Detail
CHEMBL4442617
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O=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1
Basic Information
| ChEMBL ID | CHEMBL4442617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIQJXWLMDJIMHL-LQFQNGICSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
828.9
MW (Da)
2.97
ALogP
10
HBA
8
HBD
249.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.9 | 8.9 | 1.2 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Matrix metalloproteinase-9 | IC50 | = | 1.25 | nM | 8.9 | Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 30522899 |
| Matrix metalloproteinase-14 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-G... | 30522899 |
| Interstitial collagenase | IC50 | = | 870.0 | nM | 6.06 | 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 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine