Compound Detail
CHEMBL464755
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Basic Information
| ChEMBL ID | CHEMBL464755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDORUBCJWRPCMU-SNAWJCMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
230.2
MW (Da)
3.41
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of TNFalpha induced NF-kappaB activation in human 293 cells after 24 ... | 18487053 |
| Prostaglandin G/H synthase 1 | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of COX1 | 18487053 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) ... | 23953689 |
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 | Unchecked | 1 |
| 23953689 | 10.1016/j.bmc.2013.07.037 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
Data from ChEMBL 36 via Core Engine