Compound Detail
CHEMBL2158053
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CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL2158053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJAUCOAEKFAWHL-IMSPMDEVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1047.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 7.59 | 7.59 | 25.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 3 | Ki | = | 1.7 | nM | 8.77 | Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli ... | 21443232 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 25.9 | nM | 7.59 | Competitive inhibition of human XIAP BIR3 domain expressed in Escherichia coli B... | 21443232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443232 | 10.1021/jm101505d | E3 ubiquitin-protein ligase XIAP | 5 |
| 21443232 | 10.1021/jm101505d | Baculoviral IAP repeat-containing protein 2 | 3 |
| 21443232 | 10.1021/jm101505d | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine