Compound Detail
CHEMBL4459769
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4459769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJUHOYLCAHNNLJ-IMNFJDCFSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
2.84
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.51
IC50 1 meas. best 7.89
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Caspase-9 CHEMBL2273 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 13.0 | nM | 7.89 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 30676015 |
| E3 ubiquitin-protein ligase XIAP | Kd | = | 16.0 | nM | 7.8 | Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by f... | 30676015 |
| Caspase-9 | EC50 | = | 310.0 | nM | 6.51 | Inhibition of N-terminal CARD domain of caspase 9 (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 | Caspase-9 | 1 |
| 30676015 | 10.1021/acs.jmedchem.8b01668 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine