Compound Detail
CHEMBL1766905
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C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1766905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTPFWQRREQUXLQ-USVHUCMKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.06
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence pla... | 21417219 |
| Matrix metalloproteinase-14 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader | 21417219 |
| Interstitial collagenase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader | 21417219 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader | 21417219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417219 | 10.1021/jm101609j | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 21417219 | 10.1021/jm101609j | Matrix metalloproteinase-14 | 1 |
| 21417219 | 10.1021/jm101609j | Interstitial collagenase | 1 |
| 21417219 | 10.1021/jm101609j | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine