Compound Detail
CHEMBL3407571
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CC1(C(=O)O)CCN(C(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3407571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJCKYZRDBDLOND-NLNUXBGRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
705.7
MW (Da)
7.15
ALogP
5
HBA
1
HBD
112.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.49 | nM | 9.31 | Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in... | 25384157 |
| SJSA-1 | IC50 | = | 6.8 | nM | 8.17 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 25384157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25384157 | 10.1021/jm501550p | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 25384157 | 10.1021/jm501550p | SJSA-1 | 1 |
Data from ChEMBL 36 via Core Engine