Compound Detail
CHEMBL3657129
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COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
Basic Information
| ChEMBL ID | CHEMBL3657129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGBSXNCBIWWLHD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.4
MW (Da)
4.69
ALogP
9
HBA
0
HBD
104.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Mdm4 CHEMBL1255126 | IC50 | 9.68 | 7.6 | 0.2 | 2 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.68 | 9.55 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.21 | nM | 9.68 | Binding affinity to human MDM2 assessed as inhibition constant | 34286973 |
| Protein Mdm4 | IC50 | = | 0.21 | nM | 9.68 | Inhibition of human MDM4 by SRP assay | 34286973 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.318 | nM | 9.5 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.34 | nM | 9.47 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| Protein Mdm4 | IC50 | = | 3000.0 | nM | 5.52 | Binding affinity to human MDM4 assessed as inhibition constant | 34286973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34286973 | 10.1021/acs.jmedchem.1c00940 | Protein Mdm4 | 2 |
| 34286973 | 10.1021/acs.jmedchem.1c00940 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine