Compound Detail
CHEMBL327108
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NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL327108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONKQNWHNBOMBCR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
777.7
MW (Da)
6.62
ALogP
6
HBA
5
HBD
163.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-3 CHEMBL3412 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.41 | 5.41 | 3910.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.33 | 5.33 | 4650.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.74 | 4.74 | 18400.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-3 | Ki | = | 110.0 | nM | 6.96 | Inhibition of Matrix metalloprotease-11 | 14711305 |
| Matrix metalloproteinase-9 | Ki | = | 3910.0 | nM | 5.41 | Inhibition of Matrix metalloprotease-9 | 14711305 |
| 72 kDa type IV collagenase | Ki | = | 4650.0 | nM | 5.33 | Inhibition of Matrix metalloprotease-2 | 14711305 |
| Collagenase 3 | Ki | = | 4700.0 | nM | 5.33 | Inhibition of matrix metalloprotease-13 | 14711305 |
| Neutrophil collagenase | Ki | = | 18400.0 | nM | 4.74 | Inhibition of matrix metalloprotease-8 | 14711305 |
| Matrix metalloproteinase-14 | Ki | = | 30100.0 | nM | 4.52 | Inhibition of Matrix metalloprotease-14 | 14711305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711305 | 10.1021/jm0308491 | Unchecked | 5 |
| 14711305 | 10.1021/jm0308491 | Stromelysin-3 | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-14 | 1 |
| 14711305 | 10.1021/jm0308491 | 72 kDa type IV collagenase | 1 |
| 14711305 | 10.1021/jm0308491 | Matrix metalloproteinase-9 | 1 |
| 14711305 | 10.1021/jm0308491 | Collagenase 3 | 1 |
| 14711305 | 10.1021/jm0308491 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine