Compound Detail
CHEMBL403380
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Cc1cc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)cc(C)c1C#N
Basic Information
| ChEMBL ID | CHEMBL403380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLFCWOIZNQXZMP-ICSRJNTNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.05
ALogP
5
HBA
3
HBD
105.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.55 | 7.22 | 28.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.8 | 6.8 | 159.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.46 | 5.46 | 3500.0 | 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 | = | 28.0 | nM | 7.55 | Binding affinity to ADAM10 | 18036818 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 129.0 | nM | 6.89 | Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... | 18036818 |
| 72 kDa type IV collagenase | IC50 | = | 159.0 | nM | 6.8 | Binding affinity to MMP2 | 18036818 |
| Stromelysin-1 | IC50 | = | 3500.0 | nM | 5.46 | Binding affinity to MMP3 | 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 | Interstitial collagenase | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | 72 kDa type IV collagenase | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Stromelysin-1 | 1 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine