Compound Detail
CHEMBL3700091
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C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)CC4CC4)cc32)[C@@H](CN2CCOCC2)CN1
Basic Information
| ChEMBL ID | CHEMBL3700091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGKJWDIQMOSNQI-WIYYLYMNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
2.59
ALogP
6
HBA
1
HBD
60.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 9.5 | nM | 8.02 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 65.0 | nM | 7.19 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
Data from ChEMBL 36 via Core Engine