Compound Detail
CHEMBL404170
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CC(C)c1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
Basic Information
| ChEMBL ID | CHEMBL404170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIQCNJLTNFUAEJ-SFTDATJTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.56
ALogP
5
HBA
3
HBD
105.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 6.81 | 6.425 | 154.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 154.0 | nM | 6.81 | Binding affinity to ADAM10 | 18036818 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 902.0 | nM | 6.04 | Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... | 18036818 |
| 72 kDa type IV collagenase | IC50 | = | 2500.0 | nM | 5.6 | Binding affinity to MMP2 | 18036818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Disintegrin and metalloproteinase domain-containing protein 10 | 2 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine