Compound Detail
CHEMBL4460096
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CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4460096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDBOAVJEQWZFNY-BJFXKAOASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.2
MW (Da)
3.99
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | Kd | 8.55 | 8.55 | 2.8 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | Kd | = | 2.8 | nM | 8.55 | Binding affinity to cIAP1-BIR3 domain (unknown origin) | 30676015 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 220.0 | nM | 6.66 | Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by f... | 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 | MDA-MB-231 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | Baculoviral IAP repeat-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine