Compound Detail
CHEMBL3310320
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COc1cc(OCCO)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Basic Information
| ChEMBL ID | CHEMBL3310320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZHAEBMIAGBFPP-CKHSQSCFSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
5.90
ALogP
6
HBA
4
HBD
108.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| RKO CHEMBL614879 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.4 | ug.hr/mL/mg/kg | Mus musculus |
| CL | 6.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.1 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 6819.55 | nM | Mus musculus |
| F | 55.0 | % | Mus musculus |
| T1/2 | 6.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of p53-MDM2 (unknown origin) interaction using 0.02% BSA buffer after... | 24997575 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of p53-MDM2 (unknown origin) interaction using 0.2% BSA buffer after ... | 24997575 |
| NON-PROTEIN TARGET | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against wild-type p53 expressing human HCT116 cells a... | 24997575 |
| RKO | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against wild-type p53 expressing human RKO cells asse... | 24997575 |
| SW480 | IC50 | = | 4450.0 | nM | 5.35 | Antiproliferative activity against p53 mutant expressing human SW480 cells asses... | 24997575 |
| MDA-MB-435 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against p53 mutant expressing human MDA-MB-435 cells ... | 24997575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24997575 | 10.1016/j.bmc.2014.05.072 | Mus musculus | 5 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | Tumour suppressor p53/oncoprotein Mdm2 | 2 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | MDA-MB-435 | 1 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | NON-PROTEIN TARGET | 1 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | SW480 | 1 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | RKO | 1 |
| 24997575 | 10.1016/j.bmc.2014.05.072 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine