Compound Detail
CHEMBL5593591
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O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5593591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWIFKXZYXNGXDF-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
4.08
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 7 CHEMBL5724789 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 7 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human full-length ADAMTS7 truncated before the C-termi... | 39149096 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | Ki | = | 3800.0 | nM | 5.42 | Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Se... | 39149096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39149096 | 10.1039/d4md00149d | A disintegrin and metalloproteinase with thrombospondin motifs 7 | 1 |
| 39149096 | 10.1039/d4md00149d | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine