Compound Detail
CHEMBL56837
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O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL56837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLWNRAWQDZRXMB-QBPKDAKJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
-0.56
ALogP
8
HBA
5
HBD
156.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.01
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 10.01 | 10.01 | 0.1 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 0.097 | nM | 10.01 | Inhibition of human recombinant matrix metalloprotease 9 | 15055993 |
| Stromelysin-1 | Ki | = | 0.35 | nM | 9.46 | Inhibition of human recombinant matrix metalloprotease 3 | 15055993 |
| Interstitial collagenase | Ki | = | 5.3 | nM | 8.28 | Inhibition of human recombinant matrix metalloprotease 1 | 15055993 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 6.2 | nM | 8.21 | Inhibition of human tumor necrosis factor alpha converting enzyme | 15055993 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of heparin-binding HB-EGF shedding | 15055993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055993 | 10.1021/jm0304313 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 15055993 | 10.1021/jm0304313 | Interstitial collagenase | 1 |
| 15055993 | 10.1021/jm0304313 | Stromelysin-1 | 1 |
| 15055993 | 10.1021/jm0304313 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine