Compound Detail
CHEMBL4081423
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O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4081423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDNOVUYKZKSFGI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
6.25
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 6.92 | 6.92 | 121.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.43 | 5.43 | 3670.0 | 1 |
| SAOS-2 CHEMBL614894 | IC50 | 5.15 | 5.15 | 7150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 121.0 | nM | 6.92 | Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Esche... | 28482147 |
| U2OS | IC50 | = | 3670.0 | nM | 5.43 | Cytotoxicity against wild type p53 expressing human U2OS cells assessed as cell ... | 28482147 |
| SAOS-2 | IC50 | = | 7150.0 | nM | 5.15 | Cytotoxicity against p53 deficient human Saos2 cells assessed as cell growth inh... | 28482147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482147 | 10.1021/acs.jmedchem.7b00104 | E3 ubiquitin-protein ligase Mdm2 | 7 |
| 28482147 | 10.1021/acs.jmedchem.7b00104 | U2OS | 5 |
| 28482147 | 10.1021/acs.jmedchem.7b00104 | Protein Mdm4 | 1 |
| 28482147 | 10.1021/acs.jmedchem.7b00104 | SAOS-2 | 1 |
| 28482147 | 10.1021/acs.jmedchem.7b00104 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine