Compound Detail
CHEMBL4099580
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CN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4099580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIAQNOANTAONEG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
6.58
ALogP
4
HBA
1
HBD
57.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Protein Mdm4 CHEMBL1255126 | Ki | 4.53 | 4.53 | 29600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 38.0 | nM | 7.42 | Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Esche... | 28482147 |
| Protein Mdm4 | Ki | = | 29600.0 | nM | 4.53 | Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Esche... | 28482147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28482147 | 10.1021/acs.jmedchem.7b00104 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 28482147 | 10.1021/acs.jmedchem.7b00104 | Protein Mdm4 | 1 |
Data from ChEMBL 36 via Core Engine