Compound Detail
CHEMBL252442
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COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL252442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAWQVDWNIUMYHC-IRXDYDNUSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
1.65
ALogP
5
HBA
2
HBD
99.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.58 | 7.525 | 26.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.31 | 6.31 | 488.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.52 | 5.52 | 3048.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1118.46 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3000.0 | nM | Mus musculus |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to ADAM10 | 18036818 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... | 18036818 |
| 72 kDa type IV collagenase | IC50 | = | 488.0 | nM | 6.31 | Binding affinity to MMP2 | 18036818 |
| Matrix metalloproteinase-9 | IC50 | = | 3048.0 | nM | 5.52 | Binding affinity to MMP9 | 18036818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Unchecked | 4 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Mus musculus | 3 |
| 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 |
| 18036818 | 10.1016/j.bmcl.2007.10.108 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine