Compound Detail
CHEMBL47076
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O=C(O)C(CCS(=O)(=O)Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL47076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLJUNQUGIMIQDZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
3.85
ALogP
5
HBA
2
HBD
117.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2480.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2730.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 816.33 | nM | - |
| T1/2 | 3.88 | hr | Rattus norvegicus |
| Tmax | 1.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Stromelysin-1 | IC50 | = | 7.0 | nM | 8.15 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| Collagenase 3 | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 2300.0 | nM | 5.64 | In vitro inhibition of matrix metalloprotease-9 (MMP-9) | 10649971 |
| Matrilysin | IC50 | = | 15000.0 | nM | 4.82 | In vitro inhibition of matrix metalloprotease-7 (MMP-7) | 10649971 |
| Interstitial collagenase | IC50 | = | 27000.0 | nM | 4.57 | In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) | 10649971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649971 | 10.1021/jm9903141 | Rattus norvegicus | 4 |
| 10649971 | 10.1021/jm9903141 | ADMET | 2 |
| 10649971 | 10.1021/jm9903141 | Interstitial collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | 72 kDa type IV collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | Stromelysin-1 | 1 |
| 10649971 | 10.1021/jm9903141 | Matrilysin | 1 |
| 10649971 | 10.1021/jm9903141 | Matrix metalloproteinase-9 | 1 |
| 10649971 | 10.1021/jm9903141 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine