Compound Detail
CHEMBL3700106
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CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1COC)CC2(C)C
Basic Information
| ChEMBL ID | CHEMBL3700106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBGYKSSIYCEMCL-HMXCVIKNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.22
ALogP
7
HBA
1
HBD
70.2
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 24.0 | nM | 7.62 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 53.0 | nM | 7.28 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
Data from ChEMBL 36 via Core Engine