Compound Detail
CHEMBL3407561
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CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccccc2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3407561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSRSAHVFRVMXAG-GXPCTCNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
7.78
ALogP
5
HBA
2
HBD
120.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.37 | nM | 9.43 | Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in... | 25384157 |
| SJSA-1 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 25384157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25384157 | 10.1021/jm501550p | SJSA-1 | 1 |
| 25384157 | 10.1021/jm501550p | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine