Compound Detail
CHEMBL3601399
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COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)nc1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL3601399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOKBGTDCGVLICS-PGWXNWGFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.2
MW (Da)
6.77
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 78.3 | mL.min-1.g-1 | Homo sapiens |
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 |
| Cytochrome P450 3A4 | IC50 | = | 5000.0 | nM | 5.3 | Time dependent inhibition of CYP3A4 in human liver microsomes | 26181851 |
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