Compound Detail
CHEMBL479077
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Basic Information
| ChEMBL ID | CHEMBL479077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IECRXMSGDFIOEY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.20
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.21 | 2600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 159.96 | nM | 6.8 | Inhibition of rat lens aldose reductase | 18585047 |
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... | 22047798 |
| Unchecked | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... | 22047798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047798 | 10.1016/j.bmc.2011.10.001 | Unchecked | 2 |
| 18585047 | 10.1016/j.bmc.2008.06.004 | Aldo-keto reductase family 1 member B1 | 1 |
| 22047798 | 10.1016/j.bmc.2011.10.001 | ADMET | 1 |
| 23199882 | 10.1016/j.bmcl.2012.10.133 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine