Compound Detail
CHEMBL1774166
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CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL1774166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZPQFHNIWBNBGH-AOOMQFHUSA-N |
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1264.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Ki 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Ki | 8.52 | 8.37 | 3.0 | 2 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.8 | 7.72 | 16.0 | 2 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 7.06 | 6.895 | 88.0 | 2 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.55 | 6.38 | 280.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.17 | 6.17 | 669.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21462933 | 10.1021/jm101651b | E3 ubiquitin-protein ligase XIAP | 5 |
| 21462933 | 10.1021/jm101651b | Baculoviral IAP repeat-containing protein 2 | 4 |
| 21462933 | 10.1021/jm101651b | Baculoviral IAP repeat-containing protein 3 | 2 |
| 21462933 | 10.1021/jm101651b | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine