Compound Detail
CHEMBL318252
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Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL318252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODPDWLUYVWCNHO-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
4.79
ALogP
7
HBA
1
HBD
100.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Matrix metalloproteinase-17 CHEMBL2937 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 4.4 | 4.4 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Tumor necrosis factor alpha converting enzyme | 15125955 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of TACE | 18790648 |
| Matrix metalloproteinase-17 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of matrix metalloprotease-17 | 15125955 |
| Stromelysin-1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of matrix metalloprotease-3 | 15125955 |
| Stromelysin-1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MMP3 | 18790648 |
| Collagenase 3 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of matrix metalloprotease-13 | 15125955 |
| Collagenase 3 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of MMP13 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125955 | 10.1016/j.bmcl.2004.03.048 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15125955 | 10.1016/j.bmcl.2004.03.048 | 72 kDa type IV collagenase | 1 |
| 15125955 | 10.1016/j.bmcl.2004.03.048 | Stromelysin-1 | 1 |
| 15125955 | 10.1016/j.bmcl.2004.03.048 | Matrix metalloproteinase-9 | 1 |
| 15125955 | 10.1016/j.bmcl.2004.03.048 | Collagenase 3 | 1 |
| 15125955 | 10.1016/j.bmcl.2004.03.048 | Matrix metalloproteinase-17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine