Compound Detail
CHEMBL5594088
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O=C(NO)[C@@H](CC1CCN(C(=O)c2ccccc2)CC1)NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5594088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHBAOENFEKRBLY-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
590.1
MW (Da)
4.15
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 7 CHEMBL5724789 | Ki | 6.66 | 6.66 | 220.0 | 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 | Ki | = | 9.0 | nM | 8.05 | Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Se... | 39149096 |
| A disintegrin and metalloproteinase with thrombospondin motifs 7 | Ki | = | 220.0 | nM | 6.66 | Inhibition of recombinant human full-length ADAMTS7 truncated before the C-termi... | 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