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Compound Detail

CHEMBL5172164

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Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172164
Phase Preclinical
Structure Type MOL
InChI Key HYUYPRCNYZAMAT-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.64
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

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 -0.44

Activity Summary

IC50 13 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 8.85 8.3167 1.4 3
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 8.0 8.0 10.0 1
Phospholipase A2 group V
CHEMBL4167
 IC50 8.0 8.0 10.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 8.0 8.0 10.0 1
Phospholipase A2 group V
CHEMBL4323
 IC50 8.0 8.0 10.0 1
Group IIC secretory phospholipase A2
CHEMBL5169135
 IC50 8.0 8.0 10.0 1
Phospholipase A2, membrane associated
CHEMBL5761
 IC50 8.0 8.0 10.0 1
Group 10 secretory phospholipase A2
CHEMBL4200
 IC50 7.0 7.0 100.0 1
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 7.0 7.0 100.0 1
Phospholipase A2
CHEMBL4378
 IC50 7.0 7.0 100.0 1
Phospholipase A2
CHEMBL4426
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 1.4 nM 8.85 Inhibition of human group IIA phospholipase A2 preincubated with compound for 10... 33764065
Phospholipase A2, membrane associated IC50 = 8.0 nM 8.1 Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automati... 33764065
Group IIE secretory phospholipase A2 IC50 = 10.0 nM 8.0 Inhibition of human group IIE phospholipase A2 expressed in Escherichia coli BL2... 33764065
Phospholipase A2 group V IC50 = 10.0 nM 8.0 Inhibition of human group V phospholipase A2 expressed in Escherichia coli BL21(... 33764065
Phospholipase A2, membrane associated IC50 = 10.0 nM 8.0 Inhibition of mouse group IIA phospholipase A2 incubated for 10 to 20 mins cells... 33764065
Phospholipase A2, membrane associated IC50 = 10.0 nM 8.0 Inhibition of human group IIA phospholipase A2 incubated for 10 to 20 mins cells... 33764065
Group IIC secretory phospholipase A2 IC50 = 10.0 nM 8.0 Inhibition of mouse group IIC phospholipase A2 incubated for 10 to 20 mins cells... 33764065
Group IIE secretory phospholipase A2 IC50 = 10.0 nM 8.0 Inhibition of mouse group IIE phospholipase A2 incubated for 10 to 20 mins cells... 33764065
Phospholipase A2 group V IC50 = 10.0 nM 8.0 Inhibition of mouse group V phospholipase A2 incubated for 10 to 20 mins cells b... 33764065
Phospholipase A2 IC50 = 100.0 nM 7.0 Inhibition of human group IB phospholipase A2 expressed in Escherichia coli BL21... 33764065
Phospholipase A2 IC50 = 100.0 nM 7.0 Inhibition of mouse group IB phospholipase A2 incubated for 10 to 20 mins cells ... 33764065
Group 10 secretory phospholipase A2 IC50 = 100.0 nM 7.0 Inhibition of mouse group X phospholipase A2 incubated for 10 to 20 mins cells b... 33764065
Group 10 secretory phospholipase A2 IC50 = 100.0 nM 7.0 Inhibition of human group X phospholipase A2 incubated for 10 to 20 mins cells b... 33764065

Literature References

PubMed DOI Target Context # Activities
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2, membrane associated 4
33764065 10.1021/acs.jmedchem.0c01808 Group IIE secretory phospholipase A2 2
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2 group V 2
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2 2
33764065 10.1021/acs.jmedchem.0c01808 Group 10 secretory phospholipase A2 2
33764065 10.1021/acs.jmedchem.0c01808 Group IIC secretory phospholipase A2 1

Data from ChEMBL 36 via Core Engine