Compound Detail
CHEMBL1795862
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CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL1795862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTEWYJZEFZRZKI-XMMPIXPASA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.11
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Matrix metalloproteinase-25 CHEMBL1795103 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human MMP2 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-25 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human MMP25 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-9 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human MMP9 by fluorometric assay | 21514700 |
| Stromelysin-1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human MMP3 by fluorometric assay | 21514700 |
| Neutrophil collagenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human MMP8 by fluorometric assay | 21514700 |
| Matrix metalloproteinase-14 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of human MMP14 by fluorometric assay | 21514700 |
| Interstitial collagenase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human MMP1 by fluorometric assay | 21514700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21514700 | 10.1016/j.ejmech.2011.03.033 | NON-PROTEIN TARGET | 2 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Interstitial collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | 72 kDa type IV collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Stromelysin-1 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Neutrophil collagenase | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-9 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-14 | 1 |
| 21514700 | 10.1016/j.ejmech.2011.03.033 | Matrix metalloproteinase-25 | 1 |
Data from ChEMBL 36 via Core Engine