Compound Detail
CHEMBL1288726
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CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3F)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1288726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSKDLLYTWJVRPJ-JGCGQSQUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
2.33
ALogP
8
HBA
3
HBD
127.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.01
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Ki | 10.01 | 10.01 | 0.1 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Ki | = | 0.0988 | nM | 10.01 | Inhibition Assay: Inhibition assay using TNF-alpha. | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 0.1 | nM | 10.0 | Inhibition of TACE | 21106451 |
| Tumor necrosis factor | IC50 | = | 39.75 | nM | 7.4 | 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