Compound Detail
CHEMBL504813
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Basic Information
| ChEMBL ID | CHEMBL504813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCOSWMKQOOTINK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.02
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Group IID secretory phospholipase A2 CHEMBL4281 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Group IIF secretory phospholipase A2 CHEMBL4278 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Phospholipase A2 CHEMBL4378 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Group IIE secretory phospholipase A2 CHEMBL2154 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Group 10 secretory phospholipase A2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human group2X phospholipase A2 fluorimetric assay | 18605714 |
| Group IID secretory phospholipase A2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich... | 18605714 |
| Group IIF secretory phospholipase A2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human group2F phospholipase A2 fluorimetric assay | 18605714 |
| Phospholipase A2 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of mouse group1B phospholipase A2 fluorimetric assay | 18605714 |
| Group IIE secretory phospholipase A2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human group2E phospholipase A2 fluorimetric assay | 18605714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 18605714 | 10.1021/jm800422v | Phospholipase A2 | 2 |
| 18605714 | 10.1021/jm800422v | Phospholipase A2, membrane associated | 2 |
| 18605714 | 10.1021/jm800422v | Group IID secretory phospholipase A2 | 2 |
| 18605714 | 10.1021/jm800422v | Group IIE secretory phospholipase A2 | 2 |
| 18605714 | 10.1021/jm800422v | Group IIF secretory phospholipase A2 | 2 |
| 18605714 | 10.1021/jm800422v | Phospholipase A2 group V | 2 |
| 18605714 | 10.1021/jm800422v | Group 10 secretory phospholipase A2 | 2 |
| 18605714 | 10.1021/jm800422v | Group 3 secretory phospholipase A2 | 1 |
| 18605714 | 10.1021/jm800422v | Group XIIA secretory phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine