Compound Detail
CHEMBL4095983
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O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4095983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQXBUEPZSJJBJQ-LJAQVGFWSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
5.30
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Mdm4 CHEMBL1255126 | IC50 | 8.22 | 8.215 | 6.0 | 2 |
| Tumour suppressor protein p53/Mdm4 CHEMBL2221344 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.11 | 8.105 | 7.8 | 2 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Mdm4 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of MDMX (unknown origin) | 39185935 |
| Protein Mdm4 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interact... | 28921985 |
| Tumour suppressor protein p53/Mdm4 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of MDM4/p53 interaction in human SH-SY5Y cells using TMB as substrate... | 35420431 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 7.85 | nM | 8.11 | Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interactio... | 28921985 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 7.85 | nM | 8.11 | Inhibition of MDM2/p53 interaction in human U-87 MG cells using TMB as substrate... | 35420431 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of MDM2 (unknown origin) | 39185935 |
| SH-SY5Y | IC50 | = | 356.0 | nM | 6.45 | Antiproliferative activity against human SH-SY5Y cells after 24 hrs by MTS assay | 28921985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28921985 | 10.1021/acs.jmedchem.7b00912 | SH-SY5Y | 10 |
| 28921985 | 10.1021/acs.jmedchem.7b00912 | U-87 MG | 4 |
| 28921985 | 10.1021/acs.jmedchem.7b00912 | MDM2-MDMX | 4 |
| 28921985 | 10.1021/acs.jmedchem.7b00912 | Protein Mdm4 | 1 |
| 28921985 | 10.1021/acs.jmedchem.7b00912 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | Tumour suppressor protein p53/Mdm4 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | Protein Mdm4 | 1 |
| 39185935 | 10.1021/acs.jmedchem.4c00913 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine