Compound Detail
CHEMBL3700001
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C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1
Basic Information
| ChEMBL ID | CHEMBL3700001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AESDLQPCNAFSDI-IIBYNOLFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.22
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 29.0 | nM | 7.54 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 220.0 | nM | 6.66 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
Data from ChEMBL 36 via Core Engine