Compound Detail
CHEMBL4280168
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4280168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZTONEAWEFUHTL-WNHJNPCNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
-0.06
ALogP
5
HBA
4
HBD
133.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.32
Kd 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 7.32 | 7.32 | 48.2 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 6.97 | 6.97 | 108.2 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 6.41 | 6.41 | 386.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 48.2 | nM | 7.32 | Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by... | 29940121 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 108.2 | nM | 6.97 | Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant X... | 29940121 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 209.0 | nM | 6.68 | Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by... | 29940121 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 386.0 | nM | 6.41 | 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 | 2 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 29940121 | 10.1021/acs.jmedchem.8b00810 | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine