Compound Detail
CHEMBL527421
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Basic Information
| ChEMBL ID | CHEMBL527421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNIYMXQGMPAJOY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.9
MW (Da)
5.46
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.77 | 5.77 | 1700.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane ass... | 19884011 |
| Prostaglandin E synthase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... | 26088337 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as... | 19492852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19884011 | 10.1016/j.bmc.2009.10.025 | Prostaglandin E synthase | 3 |
| 19492852 | 10.1021/jm900212y | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 19884011 | 10.1016/j.bmc.2009.10.025 | Prostaglandin G/H synthase 1 | 1 |
| 19884011 | 10.1016/j.bmc.2009.10.025 | Prostaglandin G/H synthase 2 | 1 |
| 26088337 | 10.1016/j.bmc.2015.05.045 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine