Compound Detail
CHEMBL444450
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CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
Basic Information
| ChEMBL ID | CHEMBL444450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEJAYJCUSZHYDS-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
731.0
MW (Da)
12.08
ALogP
8
HBA
5
HBD
144.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2, membrane associated CHEMBL5761 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 7.1 | 6.55 | 80.0 | 2 |
| Phospholipase A2, membrane associated CHEMBL5481 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Phospholipase A2 group V CHEMBL4323 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3686 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Phospholipase A2 group V CHEMBL4167 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2, membrane associated | IC50 | = | 30.0 | nM | 7.52 | Inhibition of mouse sPLA2 group 2A | 18818074 |
| Phospholipase A2, membrane associated | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human sPLA2 group 2A | 18818074 |
| Phospholipase A2, membrane associated | IC50 | = | 85.0 | nM | 7.07 | Inhibition of rabbit sPLA2 group 2A | 18818074 |
| Phospholipase A2 group V | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human sPLA2 group 5 | 18818074 |
| Phospholipase A2, membrane associated | IC50 | = | 120.0 | nM | 6.92 | Inhibition of rat sPLA2 group 2A | 18818074 |
| Group 10 secretory phospholipase A2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of sPLA2 group 10 | 18818074 |
| Phospholipase A2 group V | IC50 | = | 520.0 | nM | 6.28 | Inhibition of mouse sPLA2 group 5 | 18818074 |
| Phospholipase A2, membrane associated | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of sPLA2 group 2A | 18818074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18818074 | 10.1016/j.bmcl.2008.09.041 | Phospholipase A2, membrane associated | 5 |
| 18818074 | 10.1016/j.bmcl.2008.09.041 | Group 10 secretory phospholipase A2 | 3 |
| 18818074 | 10.1016/j.bmcl.2008.09.041 | Phospholipase A2 group V | 2 |
Data from ChEMBL 36 via Core Engine