Compound Detail
CHEMBL99995
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Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL99995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDDCBQKBUFNWAE-NTBLAEGASA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.44
ALogP
8
HBA
2
HBD
129.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Matrix metalloproteinase-17 CHEMBL2937 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Tumor necrosis factor alpha converting enzyme | 15125955 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of TACE | 19095454 |
| Matrix metalloproteinase-17 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of matrix metalloprotease-17 | 15125955 |
| Stromelysin-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of matrix metalloprotease-3 | 15125955 |
| Collagenase 3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of matrix metalloprotease-13 | 15125955 |
| 72 kDa type IV collagenase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of matrix metalloprotease-2 | 15125955 |
| Matrix metalloproteinase-9 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of matrix metalloprotease-9 | 15125955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19095454 | 10.1016/j.bmc.2008.11.067 | Unchecked | 3 |
| 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 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine