Compound Detail
CHEMBL1093689
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O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL1093689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOKBADYASDUFAM-OAQYLSRUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
3.21
ALogP
6
HBA
3
HBD
132.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of MMP2 by fluorometric assay | 20180536 |
| Matrix metalloproteinase-9 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of MMP9 by fluorometric assay | 20180536 |
| Matrix metalloproteinase-14 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant MMP14 by fluorometric assay | 20180536 |
| Interstitial collagenase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of MMP1 by fluorometric assay | 20180536 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of human recombinant ADAM17 by fluorometric assay | 20180536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20180536 | 10.1021/jm901868z | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 20180536 | 10.1021/jm901868z | Interstitial collagenase | 1 |
| 20180536 | 10.1021/jm901868z | 72 kDa type IV collagenase | 1 |
| 20180536 | 10.1021/jm901868z | Matrix metalloproteinase-9 | 1 |
| 20180536 | 10.1021/jm901868z | Matrix metalloproteinase-14 | 1 |
| 20180536 | 10.1021/jm901868z | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
Data from ChEMBL 36 via Core Engine