Compound Detail
CHEMBL3233140
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CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3233140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTMSSDQFJNEUNG-WMMXXEOUSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
5.47
ALogP
5
HBA
1
HBD
101.0
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.4 | 8.3133 | 0.4 | 3 |
| SJSA-1 CHEMBL2366298 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.833 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 5.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.4 | nM | 9.4 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24548297 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 1.8 | nM | 8.74 | Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... | 24548297 |
| SJSA-1 | IC50 | = | 25.0 | nM | 7.6 | Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... | 24548297 |
| HCT-116 | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human HCT116 cells expressing p53 assessed as growth inhibi... | 24548297 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 160.0 | nM | 6.8 | Binding affinity to MDM2 in human HCT116 cells expressing p53 assessed as upregu... | 24548297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24548297 | 10.1021/jm401767k | ADMET | 11 |
| 24548297 | 10.1021/jm401767k | SJSA-1 | 6 |
| 24548297 | 10.1021/jm401767k | E3 ubiquitin-protein ligase Mdm2 | 5 |
| 24548297 | 10.1021/jm401767k | Hepatocyte | 3 |
| 24548297 | 10.1021/jm401767k | Rattus norvegicus | 2 |
| 24548297 | 10.1021/jm401767k | HCT-116 | 2 |
| 24548297 | 10.1021/jm401767k | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 24548297 | 10.1021/jm401767k | Protein Mdm4 | 1 |
Data from ChEMBL 36 via Core Engine