Compound Detail
CHEMBL44455
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CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL44455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLCPLXITTDSMSK-INIZCTEOSA-N |
6
Targets
7
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.65
ALogP
5
HBA
2
HBD
126.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.42 | 4.42 | 38000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 402000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 586000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 61837.69 | nM | - |
| T1/2 | 19.5 | hr | Rattus norvegicus |
| Tmax | 0.667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 15.0 | nM | 7.82 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| 72 kDa type IV collagenase | IC50 | = | 61.0 | nM | 7.21 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Collagenase 3 | IC50 | = | 102.0 | nM | 6.99 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| Matrilysin | IC50 | = | 5600.0 | nM | 5.25 | In vitro inhibition of matrix metalloprotease-7 (MMP-7) | 10649971 |
| Interstitial collagenase | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 38000.0 | nM | 4.42 | In vitro inhibition of matrix metalloprotease-9 (MMP-9) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 38018.94 | nM | 4.42 | Inhibition of MMP9 | 17275314 |
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 |
| 12798337 | 10.1016/s0960-894x(03)00382-2 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine