Compound Detail
CHEMBL160153
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CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL160153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTGTUEAFFDISNJ-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.44
ALogP
8
HBA
2
HBD
127.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 47700.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 5.9 | nM | 8.23 | Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) | 9484512 |
| 72 kDa type IV collagenase | IC50 | = | 13.0 | nM | 7.89 | 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 | Interstitial collagenase | 1 |
| 9484512 | 10.1021/jm9707582 | Stromelysin-1 | 1 |
| 9484512 | 10.1021/jm9707582 | Matrilysin | 1 |
| 9484512 | 10.1021/jm9707582 | Angiotensin-converting enzyme | 1 |
| 9484512 | 10.1021/jm9707582 | Neprilysin | 1 |
| 9484512 | 10.1021/jm9707582 | Endothelin-converting enzyme 1 | 1 |
| 9484512 | 10.1021/jm9707582 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine