Compound Detail
CHEMBL1288183
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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
Basic Information
| ChEMBL ID | CHEMBL1288183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMKMZXIRNBFMBB-RUZDIDTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
1.17
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.59 | 8.59 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 2.55 | nM | 8.59 | Inhibition of TACE | 21106451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21106451 | 10.1016/j.bmcl.2010.10.081 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 21106451 | 10.1016/j.bmcl.2010.10.081 | Blood | 1 |
Data from ChEMBL 36 via Core Engine