Compound Detail
CHEMBL481421
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL481421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPIIAWQBJWTGKF-CPNAEOBWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
2.21
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.54
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | Ki | 6.88 | 6.88 | 132.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 6.68 | 6.68 | 209.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | Ki | = | 29.0 | nM | 7.54 | Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain... | 19138149 |
| Baculoviral IAP repeat-containing protein 3 | Ki | = | 132.0 | nM | 6.88 | Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain... | 19138149 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 209.0 | nM | 6.68 | Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain ... | 19138149 |
| MDA-MB-231 | IC50 | = | 1800.0 | nM | 5.75 | Growth inhibition of human MDA-MB-231 cells after 4 days by WST-8 assay | 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