Compound Detail
CHEMBL3601403
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COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL3601403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRKMBJQIFDKIH-BXKNEMSHSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
661.2
MW (Da)
5.37
ALogP
8
HBA
0
HBD
91.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Protein Mdm4 CHEMBL1255126 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 420.0 | mL.min-1.g-1 | Macaca mulatta |
| CL | 220.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 4.3 | nM | 8.37 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of MDM2/p53 interaction (unknown origin) using biotinylated MDM2 and ... | 26181851 |
| Protein Mdm4 | IC50 | = | 3750.0 | nM | 5.43 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26181851 | 10.1021/acs.jmedchem.5b00810 | No relevant target | 2 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Cytochrome P450 3A4 | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | ADMET | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Liver microsome | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine