Compound Detail
CHEMBL3125516
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CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3125516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGFHAVBKPIGMLJ-NUWWLQTNSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
5.73
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.9 | nM | 9.05 | Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... | 24456472 |
| SJSA-1 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 24456472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24456472 | 10.1021/jm401753e | Rattus norvegicus | 2 |
| 24456472 | 10.1021/jm401753e | Hepatocyte | 1 |
| 24456472 | 10.1021/jm401753e | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 24456472 | 10.1021/jm401753e | SJSA-1 | 1 |
Data from ChEMBL 36 via Core Engine