Compound Detail
CHEMBL471103
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Basic Information
| ChEMBL ID | CHEMBL471103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMBKCBHNFMSAEA-WUXMJOGZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
4.19
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of COX1 | 18487053 |
| Prostaglandin G/H synthase 2 | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of COX2 | 18487053 |
| Unchecked | IC50 | = | 25700.0 | nM | 4.59 | 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 |
Data from ChEMBL 36 via Core Engine