Compound Detail
CHEMBL347847
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O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C4CCCCC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL347847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZUNCTCGDYWBLP-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.35
ALogP
7
HBA
2
HBD
127.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2) | 9484512 |
| Matrix metalloproteinase-9 | IC50 | = | 1320.0 | nM | 5.88 | 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