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Compound Detail

CHEMBL357979

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Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357979
Phase Preclinical
Structure Type MOL
InChI Key KFJOAXDOAYZVOY-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.80
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O5
MW 442.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 8.52 7.9275 3.0 4
Phospholipase A2, major isoenzyme
CHEMBL4715
 IC50 7.01 7.01 97.0 2
Phospholipase A2 group V
CHEMBL4323
 IC50 6.57 6.57 270.0 1
Phospholipase A2
CHEMBL4426
 IC50 6.44 6.12 364.0 3
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 5.34 5.34 4570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 3.0 nM 8.52 Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assa... 8978844
Phospholipase A2, membrane associated IC50 = 6.0 nM 8.22 Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic... 8978844
Phospholipase A2, membrane associated IC50 = 6.0 nM 8.22 Inhibition of human group IIA phospholipase A2 incubated for 1 hrs by scintillat... 33764065
Phospholipase A2, major isoenzyme IC50 = 97.0 nM 7.01 Compound was tested for inhibition of porcine secretory pancreatic Phospholipase... 8978844
Phospholipase A2, major isoenzyme IC50 = 97.0 nM 7.01 Inhibition of pig group IB phospholipase A2 incubated for 1 hrs by scintillation... 33764065
Phospholipase A2, membrane associated IC50 = 180.0 nM 6.75 Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membra... 17335183
Phospholipase A2 group V IC50 = 270.0 nM 6.57 Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane... 17335183
Phospholipase A2 IC50 = 364.0 nM 6.44 Compound was tested for inhibition of human secretory pancreatic Phospholipase A... 8978844
Phospholipase A2 IC50 = 364.0 nM 6.44 Inhibition of human group IB phospholipase A2 incubated for 1 hrs by scintillati... 33764065
Phospholipase A2 IC50 = 3300.0 nM 5.48 Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membran... 17335183
Group 10 secretory phospholipase A2 IC50 = 4570.0 nM 5.34 Inhibition of human group X PLA2 in [3H]oleate-labeled Escherichia coli membrane... 17335183

Literature References

PubMed DOI Target Context # Activities
8978844 10.1021/jm960487f Phospholipase A2, membrane associated 2
8978844 10.1021/jm960487f Cavia porcellus 2
8978844 10.1021/jm960487f Unchecked 2
8978844 10.1021/jm960487f Phospholipase A2 1
8978844 10.1021/jm960487f Phospholipase A2, major isoenzyme 1
17335183 10.1021/jm060082n Phospholipase A2 1
17335183 10.1021/jm060082n Phospholipase A2, membrane associated 1
17335183 10.1021/jm060082n Phospholipase A2 group V 1
17335183 10.1021/jm060082n Group 10 secretory phospholipase A2 1
17335183 10.1021/jm060082n No relevant target 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2, membrane associated 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2, major isoenzyme 1

Data from ChEMBL 36 via Core Engine