Compound Detail
CHEMBL472832
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CN[C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL472832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRNWGSINTQPCAV-IXSUYCQFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
3.45
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.9
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | Ki | = | 1.27 | nM | 8.9 | Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain... | 19138149 |
| Baculoviral IAP repeat-containing protein 3 | Ki | = | 2.09 | nM | 8.68 | Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain... | 19138149 |
| MDA-MB-231 | IC50 | = | 26.0 | nM | 7.58 | Growth inhibition of human MDA-MB-231 cells after 4 days by WST-8 assay | 19138149 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 31.0 | nM | 7.51 | Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain ... | 19138149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19138149 | 10.1021/jm801101z | E3 ubiquitin-protein ligase XIAP | 2 |
| 19138149 | 10.1021/jm801101z | Baculoviral IAP repeat-containing protein 2 | 1 |
| 19138149 | 10.1021/jm801101z | Baculoviral IAP repeat-containing protein 3 | 1 |
| 19138149 | 10.1021/jm801101z | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine