Compound Detail
CHEMBL291133
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL291133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAFDRTNAZWZUDR-DEOSSOPVSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
4.94
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | - | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 13.0 | nM | 7.89 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| Stromelysin-1 | IC50 | = | 28.0 | nM | 7.55 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| 72 kDa type IV collagenase | IC50 | = | 31.0 | nM | 7.51 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 10000.0 | nM | 5.0 | 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 | = | 40000.0 | nM | 4.4 | 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 | 3 |
| 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 |
| 10649971 | 10.1021/jm9903141 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine