Compound Detail
CHEMBL4463050
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CC(C)[C@H](N1C(=O)[C@@H](CC(=O)O)C[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4463050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAFIQLCGUILWAZ-OLTCJGHMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
5.95
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.35
IC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 10.35 | 9.785 | 0.0 | 2 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 0.045 | nM | 10.35 | Inhibition of p53 protein binding to MDM2 in human SJSA1 cells | 31100649 |
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 0.6 | nM | 9.22 | Inhibition of p53 protein binding to MDM2 (unknown origin) | 31100649 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of p53 protein binding to MDM2 in human SJSA1 cells | 31100649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31100649 | 10.1016/j.ejmech.2019.05.018 | E3 ubiquitin-protein ligase Mdm2 | 3 |
Data from ChEMBL 36 via Core Engine