Compound Detail
CHEMBL3700071
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C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1
Basic Information
| ChEMBL ID | CHEMBL3700071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROKBQGWENQLZGS-RZFNWQHOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.28
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.62
IC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | EC50 | = | 24.0 | nM | 7.62 | Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with ful... | 28492317 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 77.0 | nM | 7.11 | In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28492317 | 10.1021/acs.jmedchem.6b01877 | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine