Compound Detail
CHEMBL4452928
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CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4452928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUQBJGMKSYEDBZ-LGIRGXTLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
2.05
ALogP
8
HBA
3
HBD
150.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.78 | 7.78 | 16.6 | 1 |
| Baculoviral IAP repeat-containing protein 3 CHEMBL5335 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 16.6 | nM | 7.78 | Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by f... | 30676015 |
| Baculoviral IAP repeat-containing protein 3 | IC50 | = | 353.0 | nM | 6.45 | Binding affinity to cIAP2-BIR3 domain (unknown origin) | 30676015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30676015 | 10.1021/acs.jmedchem.8b01668 | E3 ubiquitin-protein ligase XIAP | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine