Compound Detail
CHEMBL1766917
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C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1cc(C(C)(F)F)on1
Basic Information
| ChEMBL ID | CHEMBL1766917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQDCDSSZTJOWCF-PHAJSTNCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
2.39
ALogP
6
HBA
2
HBD
116.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.58 | 5.58 | 2600.0 | 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 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence pla... | 21417219 |
| Matrix metalloproteinase-14 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader | 21417219 |
| Interstitial collagenase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human recombinant MMP1 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