Compound Detail
CHEMBL5402937
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O=C1C=C(SC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc21
Basic Information
| ChEMBL ID | CHEMBL5402937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYZYBTJBPXQHRD-GAEMCWFSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
-0.81
ALogP
9
HBA
5
HBD
144.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.93 | 5.68 | 1170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... | 38381886 |
| Protein disulfide-isomerase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... | 38381886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Protein disulfide-isomerase | 2 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Platelet | 2 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | A549 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | MDA-MB-231 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | U-87 MG | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | RPMI-8226 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | EA.hy 926 | 1 |
Data from ChEMBL 36 via Core Engine