Compound Detail
CHEMBL210151
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C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL210151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLOPNYYNACVDTC-QUGAMOGWSA-N |
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
651.3
MW (Da)
7.14
ALogP
3
HBA
1
HBD
77.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 6.16 | 5.39 | 700.0 | 4 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6300.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| Tmax | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition p53-HDM2 interaction by FP assay | 16600594 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 856.0 | nM | 6.07 | Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay | 16630722 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU p... | 16600594 |
| MCF7 | IC50 | = | 7000.0 | nM | 5.16 | Anticancer activity against human MCF7 cells assessed as cell growth inhibition | 36260776 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 67000.0 | nM | 4.17 | Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by Brd... | 16600594 |
| MDA-MB-231 | IC50 | = | 67000.0 | nM | 4.17 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 36260776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16600594 | 10.1016/j.bmcl.2006.03.055 | Mus musculus | 7 |
| 16600594 | 10.1016/j.bmcl.2006.03.055 | E3 ubiquitin-protein ligase Mdm2 | 3 |
| 16630722 | 10.1016/j.bmcl.2006.03.067 | JAR | 3 |
| 16600594 | 10.1016/j.bmcl.2006.03.055 | Caco-2 | 2 |
| 16630722 | 10.1016/j.bmcl.2006.03.067 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 36260776 | 10.1021/acs.jmedchem.2c01431 | MCF7 | 1 |
| 36260776 | 10.1021/acs.jmedchem.2c01431 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine