Compound Detail
CHEMBL373999
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CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL373999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKFYIXXLQZISEA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
10.50
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2 group V CHEMBL4323 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 6.05 | 5.875 | 900.0 | 2 |
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 5.24 | 5.24 | 5750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2 group V | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane... | 17335183 |
| Phospholipase A2, membrane associated | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human group IIA PLA2 by fluorimetric assay | 17335183 |
| Group 10 secretory phospholipase A2 | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane... | 17335183 |
| Phospholipase A2, membrane associated | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membra... | 17335183 |
| Phospholipase A2 | IC50 | = | 5750.0 | nM | 5.24 | Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membran... | 17335183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335183 | 10.1021/jm060082n | Phospholipase A2, membrane associated | 2 |
| 17335183 | 10.1021/jm060082n | Phospholipase A2, major isoenzyme | 1 |
| 17335183 | 10.1021/jm060082n | No relevant target | 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