Compound Detail
CHEMBL5439731
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Basic Information
| ChEMBL ID | CHEMBL5439731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGEKTCWUGQWVPD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.7
MW (Da)
6.96
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Ki 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 5.16 | 5.16 | 6860.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.88 | 4.88 | 13080.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.87 | 4.87 | 13540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 6860.0 | nM | 5.16 | Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibi... | 36989812 |
| SH-SY5Y | IC50 | = | 13080.0 | nM | 4.88 | Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... | 36989812 |
| HCT-116 | IC50 | = | 13540.0 | nM | 4.87 | Antiproliferative activity against human HCT-116 cells overexpressing MDM2 asses... | 36989812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36989812 | 10.1016/j.ejmech.2023.115282 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 36989812 | 10.1016/j.ejmech.2023.115282 | HCT-116 | 1 |
| 36989812 | 10.1016/j.ejmech.2023.115282 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine