Compound Detail
CHEMBL223880
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CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL223880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFFHOAOTWZWBLF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
633.9
MW (Da)
9.07
ALogP
7
HBA
1
HBD
110.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 6.82 | 6.38 | 150.0 | 2 |
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Phospholipase A2 group V CHEMBL4323 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Phospholipase A2, major isoenzyme CHEMBL4715 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2, membrane associated | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human group IIA PLA2 by fluorimetric assay | 17335183 |
| Group 10 secretory phospholipase A2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane... | 17335183 |
| Phospholipase A2 group V | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane... | 17335183 |
| Phospholipase A2, membrane associated | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membra... | 17335183 |
| Phospholipase A2 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membran... | 17335183 |
| Phospholipase A2, major isoenzyme | IC50 | = | 36600.0 | nM | 4.44 | Inhibition of pig group IB PLA2 by fluorimetric assay | 17335183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335183 | 10.1021/jm060082n | Phospholipase A2, membrane associated | 2 |
| 17335183 | 10.1021/jm060082n | No relevant target | 1 |
| 17335183 | 10.1021/jm060082n | Phospholipase A2, major isoenzyme | 1 |
| 17335183 | 10.1021/jm060082n | Phospholipase A2 | 1 |
| 17335183 | 10.1021/jm060082n | Phospholipase A2 group V | 1 |
| 17335183 | 10.1021/jm060082n | Group 10 secretory phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine