Compound Detail
CHEMBL5400500
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CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL5400500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHPSXZQBUYPFCW-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
677.0
MW (Da)
7.60
ALogP
5
HBA
0
HBD
87.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.02
Ki 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 6.14 | 6.14 | 730.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.02 | 5.02 | 9470.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.0 | 5.0 | 9980.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.93 | 4.93 | 11810.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.76 | 4.76 | 17430.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 4.43 | 4.43 | 36820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 730.0 | nM | 6.14 | Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibi... | 36989812 |
| SJSA-1 | IC50 | = | 9470.0 | nM | 5.02 | Antiproliferative activity against human SJSA-1 cells overexpressing MDM2 assess... | 36989812 |
| HCT-116 | IC50 | = | 9980.0 | nM | 5.0 | Antiproliferative activity against human HCT-116 cells overexpressing MDM2 asses... | 36989812 |
| SH-SY5Y | IC50 | = | 11810.0 | nM | 4.93 | Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... | 36989812 |
| Unchecked | IC50 | = | 17430.0 | nM | 4.76 | Antiproliferative activity against human HCT116-p53-null cells overexpressing MD... | 36989812 |
| Protein Mdm4 | Ki | = | 36820.0 | nM | 4.43 | Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibi... | 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