Compound Detail
CHEMBL3318767
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C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCOCC2)C2CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3318767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSZIUWBZPLMUNE-GCMXZSHTSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.6
MW (Da)
4.97
ALogP
5
HBA
1
HBD
104.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 10.02 | 10.01 | 0.1 | 2 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.096 | nM | 10.02 | Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... | 25042256 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 0.1 | nM | 10.0 | Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.1 | nM | 10.0 | Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... | - |
| SJSA-1 | IC50 | = | 3.2 | nM | 8.49 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 25042256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25042256 | 10.1016/j.bmcl.2014.06.073 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 25042256 | 10.1016/j.bmcl.2014.06.073 | SJSA-1 | 1 |
Data from ChEMBL 36 via Core Engine