Compound Detail
CHEMBL2386351
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CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL2386351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSZMEICPYDYNJQ-IOLBBIBUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
755.9
MW (Da)
8.54
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 5.67 | 5.67 | 2163.0 | 1 |
| RKO CHEMBL614879 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.55 | 4.55 | 28200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 2163.0 | nM | 5.67 | Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protei... | 24900694 |
| RKO | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell v... | 24900694 |
| HCT-116 | IC50 | = | 13700.0 | nM | 4.86 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as cel... | 24900694 |
| SW480 | IC50 | = | 24600.0 | nM | 4.61 | Cytotoxicity against human SW480 cells expressing p53 mutant assessed as cell vi... | 24900694 |
| MDA-MB-435 | IC50 | = | 28200.0 | nM | 4.55 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as ce... | 24900694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900694 | 10.1021/ml4000657 | SW480 | 1 |
| 24900694 | 10.1021/ml4000657 | MDA-MB-435 | 1 |
| 24900694 | 10.1021/ml4000657 | RKO | 1 |
| 24900694 | 10.1021/ml4000657 | SJSA-1 | 1 |
| 24900694 | 10.1021/ml4000657 | HCT-116 | 1 |
| 24900694 | 10.1021/ml4000657 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine