Compound Detail
CHEMBL3601397
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COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL3601397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZZYIHQWCXHSMZ-FMSKOOSDSA-N |
5
Targets
5
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
645.2
MW (Da)
6.24
ALogP
6
HBA
1
HBD
74.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Protein Mdm4 CHEMBL1255126 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1389.85 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 656.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 79.7 | mL.min-1.g-1 | Macaca mulatta |
| CL | 3.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 74.6 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| T1/2 | 9.3 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of MDM2/p53 interaction (unknown origin) using biotinylated MDM2 and ... | 26181851 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 1.6 | nM | 8.8 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| Protein Mdm4 | IC50 | = | 1660.0 | nM | 5.78 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| Cytochrome P450 3A4 | IC50 | = | 11300.0 | nM | 4.95 | Time dependent inhibition of CYP3A4 in human liver microsomes | 26181851 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human ERG by radioligand binding assay | 26181851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Rattus norvegicus | 8 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | No relevant target | 2 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Plasma | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 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 | SJSA-1 | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine