Compound Detail
CHEMBL4078794
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Basic Information
| ChEMBL ID | CHEMBL4078794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRLWSWBYKXKPCV-RUDMXATFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
4.31
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 1440.0 | nM | 5.84 | Inhibition of LPS-stimulated ROS production in mouse RAW264.7 cells preincubated... | 28159411 |
| Protein disulfide-isomerase | IC50 | = | 1560.0 | nM | 5.81 | Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... | 30759340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28159411 | 10.1016/j.bmcl.2017.01.061 | RAW264.7 | 2 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Protein disulfide-isomerase | 1 |
Data from ChEMBL 36 via Core Engine