Compound Detail
CHEMBL2063868
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2063868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBRHCWKLURLLM-LRQRDZAKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
2.60
ALogP
7
HBA
3
HBD
116.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Max-like protein X CHEMBL2062357 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Ki | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Max-like protein X | Ki | = | 16.0 | nM | 7.8 | Displacement of 5-FAM-conjugated AVP-diPhe-FAM from MLXBIR3SG after 30 mins by f... | 22413863 |
| E3 ubiquitin-protein ligase XIAP | Ki | = | 35.0 | nM | 7.46 | Displacement of 5-FAM-conjugated AVP-diPhe-FAM from XIAP BIR3 domain after 30 mi... | 22413863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22413863 | 10.1021/jm300060k | E3 ubiquitin-protein ligase XIAP | 1 |
| 22413863 | 10.1021/jm300060k | Max-like protein X | 1 |
Data from ChEMBL 36 via Core Engine