Compound Detail
CHEMBL4288974
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CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4288974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXSIBGAEKPTGEO-ZMVGRULKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
-0.57
ALogP
6
HBA
6
HBD
198.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 6.74 | 6.74 | 182.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | Kd | = | 182.0 | nM | 6.74 | Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 34... | 29940121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29940121 | 10.1021/acs.jmedchem.8b00810 | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine