Compound Detail
CHEMBL506485
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CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL506485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSSDKCDZVMLLKJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
4.59
ALogP
7
HBA
2
HBD
137.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Group IID secretory phospholipase A2 CHEMBL4281 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Group IIF secretory phospholipase A2 CHEMBL4278 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Group IIF secretory phospholipase A2 CHEMBL5361 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Group IID secretory phospholipase A2 CHEMBL5537 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Group IIE secretory phospholipase A2 CHEMBL2154 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Phospholipase A2 CHEMBL4378 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Group 10 secretory phospholipase A2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human group2X phospholipase A2 fluorimetric assay | 18605714 |
| Group IID secretory phospholipase A2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich... | 18605714 |
| Group IIF secretory phospholipase A2 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human group2F phospholipase A2 fluorimetric assay | 18605714 |
| Group IIF secretory phospholipase A2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of mouse group2F phospholipase A2 fluorimetric assay | 18605714 |
| Group IID secretory phospholipase A2 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of mouse group2D phospholipase A2 fluorimetric assay | 18605714 |
| Group IIE secretory phospholipase A2 | IC50 | = | 840.0 | nM | 6.08 | Inhibition of human group2E phospholipase A2 fluorimetric assay | 18605714 |
| Phospholipase A2 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of mouse group1B phospholipase A2 fluorimetric assay | 18605714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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