Compound Detail
CHEMBL5431740
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CC(=O)OC[C@H]1O[C@@H](S[As]2SCCS2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5431740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHRXEKADHUALPL-LJIZCISZSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.64 | 6.16 | 230.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14301.47 | ng.hr.mL-1 | Mus musculus |
| AUC | 8439.78 | ng.hr.mL-1 | Mus musculus |
| CL | 12.27 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1440.0 | nM | Mus musculus |
| F | 58.0 | % | Mus musculus |
| T1/2 | 0.2228 | hr | Mus musculus |
| T1/2 | 0.051 | hr | Canis lupus familiaris |
| T1/2 | 0.1888 | hr | Macaca mulatta |
| T1/2 | 0.2682 | hr | Homo sapiens |
| T1/2 | 5.24 | hr | Mus musculus |
| T1/2 | 6.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against p53 null human U-937 cells harboring p53 V272M mutant incub... | 38069817 |
| U-937 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against p53 null human U-937 cells harboring empty vector incubated... | 38069817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38069817 | 10.1021/acs.jmedchem.3c00104 | ADMET | 28 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | U-937 | 24 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | Unchecked | 18 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | NB-4 | 17 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | PML-RARalpha | 13 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | Cellular tumor antigen p53 | 9 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | HL-60 | 1 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | NCI-H1299 | 1 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | HepG2 | 1 |
| 38069817 | 10.1021/acs.jmedchem.3c00104 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine