Compound Detail
CHEMBL3617404
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COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3617404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJKKQEHHLXCTJE-OAQYLSRUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
2.09
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.13 | nM | 9.89 | Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Collagenase 3 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Da... | 26263024 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Stromelysin-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Matrix metalloproteinase-14 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human catalytic domain MMP14 using Mca-Lys-Pro-Leu-Gly... | 26263024 |
| Interstitial collagenase | IC50 | = | 660.0 | nM | 6.18 | Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26263024 | 10.1021/acs.jmedchem.5b00367 | 72 kDa type IV collagenase | 4 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | HUVEC | 4 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Matrix metalloproteinase-9 | 3 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Interstitial collagenase | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Stromelysin-1 | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Collagenase 3 | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine