Compound Detail
CHEMBL2164120
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C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2164120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDDSIQGYVHATQX-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
5.62
ALogP
11
HBA
3
HBD
125.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.73 | 5.73 | 1870.0 | 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 | = | 50.0 | nM | 7.3 | Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate p... | 22891645 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measu... | 22891645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22891645 | 10.1021/jm300449x | Unchecked | 4 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 1 | 1 |
| 22891645 | 10.1021/jm300449x | Collagenase 3 | 1 |
| 22891645 | 10.1021/jm300449x | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine