Compound Detail
CHEMBL2164091
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CCCCNc1nc(NCc2cc(C#N)cs2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2164091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIQMOJPUPKMVLE-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
568.8
MW (Da)
4.53
ALogP
10
HBA
3
HBD
135.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 5.39 | 5.39 | 4100.0 | 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 | = | 4100.0 | nM | 5.39 | Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate p... | 22891645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine