Compound Detail
CHEMBL3407554
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CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3407554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHUMWHKQAVMWCV-HXZUPTHJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
6.66
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 8.905 | 0.1 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 9.99 | 9.99 | 0.1 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Hepatocyte CHEMBL613690 | IC50 | 7.58 | 7.58 | 26.0 | 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 human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in... | 25384157 |
| Cytochrome P450 3A4 | IC50 | = | 0.102 | nM | 9.99 | Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay condition... | - |
| SJSA-1 | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... | 25384157 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 15.5 | nM | 7.81 | Binding affinity to MDM2 in human SJSA1 cells assessed as induction of p21 gene ... | 25384157 |
| Hepatocyte | IC50 | = | 26.0 | nM | 7.58 | Intrinsic clearance in human hepatocytes measured per million cells | 25384157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25384157 | 10.1021/jm501550p | E3 ubiquitin-protein ligase Mdm2 | 2 |
| 25384157 | 10.1021/jm501550p | SJSA-1 | 1 |
| 25384157 | 10.1021/jm501550p | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine