Compound Detail
CHEMBL2164088
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C=CCCNc1nc(NCc2ccccc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2164088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANPQGEBKVXKBPJ-OAQYLSRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
4.44
ALogP
8
HBA
3
HBD
112.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 6.06 | 6.06 | 870.0 | 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 | = | 870.0 | nM | 6.06 | 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