Compound Detail
CHEMBL3700047
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
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1
Basic Information
| ChEMBL ID | CHEMBL3700047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVYSFJMJSGWZGD-XMSQKQJNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
2.05
ALogP
5
HBA
1
HBD
68.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.75 | 6.675 | 180.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 11.0 | nM | 7.96 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 180.0 | nM | 6.75 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 250.0 | nM | 6.6 | Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with X... | 28492317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28492317 | 10.1021/acs.jmedchem.6b01877 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 28492317 | 10.1021/acs.jmedchem.6b01877 | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine