Compound Detail
CHEMBL160969
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Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL160969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROOYIIGYFULNCM-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.85
ALogP
3
HBA
3
HBD
99.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 10800.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) | 9484512 |
| 72 kDa type IV collagenase | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2) | 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 |
| 9484512 | 10.1021/jm9707582 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine