Compound Detail
CHEMBL157289
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O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1
Basic Information
| ChEMBL ID | CHEMBL157289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMQMSFHTPLCGRT-HXUWFJFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.51
ALogP
6
HBA
3
HBD
142.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1500.0 | nM | 5.82 | Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) | 9484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9484512 | 10.1021/jm9707582 | Matrix metalloproteinase-9 | 1 |
| 9484512 | 10.1021/jm9707582 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine