Compound Detail
CHEMBL3236661
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CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3236661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBUZVVHJGRMEZ-AJRUUFPASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
731.7
MW (Da)
8.06
ALogP
6
HBA
1
HBD
104.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 10.0 | 9.445 | 0.1 | 2 |
| SJSA-1 CHEMBL2366298 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.1 | nM | 10.0 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24601644 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 1.3 | nM | 8.89 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24601644 |
| SJSA-1 | IC50 | = | 157.0 | nM | 6.8 | Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... | 24601644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24601644 | 10.1021/jm401911v | E3 ubiquitin-protein ligase Mdm2 | 2 |
| 24601644 | 10.1021/jm401911v | SJSA-1 | 1 |
| 24601644 | 10.1021/jm401911v | Cytochrome P450 3A4 | 1 |
| 24601644 | 10.1021/jm401911v | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine