Compound Detail
CHEMBL5422731
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O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCN(CCO)CC1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5422731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHYYRUGADOQDEY-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
620.9
MW (Da)
5.66
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
Ki 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.4 | 5.4 | 3970.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 4.94 | 4.94 | 11590.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.81 | 4.81 | 15560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 480.0 | nM | 6.32 | Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibi... | 36989812 |
| HCT-116 | IC50 | = | 3970.0 | nM | 5.4 | Antiproliferative activity against human HCT-116 cells overexpressing MDM2 asses... | 36989812 |
| SH-SY5Y | IC50 | = | 4420.0 | nM | 5.36 | Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... | 36989812 |
| SJSA-1 | IC50 | = | 4360.0 | nM | 5.36 | Antiproliferative activity against human SJSA-1 cells overexpressing MDM2 assess... | 36989812 |
| Protein Mdm4 | Ki | = | 11590.0 | nM | 4.94 | Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibi... | 36989812 |
| Unchecked | IC50 | = | 15560.0 | nM | 4.81 | Antiproliferative activity against human HCT116-p53-null cells overexpressing MD... | 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 |
| 36989812 | 10.1016/j.ejmech.2023.115282 | Protein Mdm4 | 1 |
| 36989812 | 10.1016/j.ejmech.2023.115282 | Unchecked | 1 |
| 36989812 | 10.1016/j.ejmech.2023.115282 | SJSA-1 | 1 |
Data from ChEMBL 36 via Core Engine