Compound Detail
CHEMBL1288212
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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2
Basic Information
| ChEMBL ID | CHEMBL1288212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJCXDUFRUQUBIL-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
1.48
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 9.3 | 9.3 | 0.5 | 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 | = | 0.5 | nM | 9.3 | 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