Compound Detail
CHEMBL1287882
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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
Basic Information
| ChEMBL ID | CHEMBL1287882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYTXPVHJIDYQEO-RUZDIDTESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
0.69
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.21
IC50 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.69 | 6.69 | 205.0 | 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 | = | 0.61 | nM | 9.21 | Inhibition of TACE | 21106451 |
| Tumor necrosis factor | Ki | = | 0.61 | nM | 9.21 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
| Tumor necrosis factor | IC50 | = | 205.0 | nM | 6.69 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
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