Compound Detail
CHEMBL3125531
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CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3125531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHSIYGJGLVVMLS-OCBXDECUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
5.12
ALogP
5
HBA
1
HBD
101.0
PSA (Ų)
0.45
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.7 | 9.37 | 0.2 | 3 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 8.29 | 7.125 | 5.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.2 | nM | 9.7 | Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... | 24456472 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 0.3 | nM | 9.52 | Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.3 | nM | 9.52 | Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 1.3 | nM | 8.89 | Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... | 24456472 |
| SJSA-1 | IC50 | = | 5.1 | nM | 8.29 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 24456472 |
| SJSA-1 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human SJSA1 cells assessed as induction of p2... | 24456472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24456472 | 10.1021/jm401753e | SJSA-1 | 2 |
| 24456472 | 10.1021/jm401753e | E3 ubiquitin-protein ligase Mdm2 | 2 |
Data from ChEMBL 36 via Core Engine