Compound Detail
CHEMBL556818
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C[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL556818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URUXTWFXFXYKAW-RNHGFJJZSA-N |
| Parent Compound | CHEMBL1196405 |
| Active Moiety | CHEMBL1196405 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
1.88
ALogP
4
HBA
3
HBD
104.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 5.63 | 5.63 | 2330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | Ki | = | 2330.0 | nM | 5.63 | Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluoresce... | 15293984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293984 | 10.1021/jm0499108 | E3 ubiquitin-protein ligase XIAP | 1 |
Data from ChEMBL 36 via Core Engine