Compound Detail
CHEMBL3233126
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CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3233126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAIRTUDVJJOKQA-JYLYBSOGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.6
MW (Da)
6.64
ALogP
5
HBA
1
HBD
104.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.52 | 9.07 | 0.3 | 2 |
| SJSA-1 CHEMBL2366298 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.3 | nM | 9.52 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24548297 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 2.4 | nM | 8.62 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24548297 |
| SJSA-1 | IC50 | = | 33.0 | nM | 7.48 | Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... | 24548297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24548297 | 10.1021/jm401767k | E3 ubiquitin-protein ligase Mdm2 | 2 |
| 24548297 | 10.1021/jm401767k | SJSA-1 | 1 |
| 24548297 | 10.1021/jm401767k | Hepatocyte | 1 |
| 24548297 | 10.1021/jm401767k | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine