Compound Detail
CHEMBL474935
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL474935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWAUANOAMSDSNK-YRNVUSSQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.67
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) ... | 23953689 |
| Prostaglandin G/H synthase 1 | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of COX1 | 18487053 |
| Prostaglandin G/H synthase 2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of COX2 | 18487053 |
| Unchecked | IC50 | = | 35200.0 | nM | 4.45 | Inhibition of TNFalpha induced NF-kappaB activation in human 293 cells after 24 ... | 18487053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487053 | 10.1016/j.bmc.2008.04.031 | Prostaglandin G/H synthase 1 | 1 |
| 18487053 | 10.1016/j.bmc.2008.04.031 | Prostaglandin G/H synthase 2 | 1 |
| 18487053 | 10.1016/j.bmc.2008.04.031 | Unchecked | 1 |
| 23953689 | 10.1016/j.bmc.2013.07.037 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
Data from ChEMBL 36 via Core Engine