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Compound Detail

CHEMBL4172025

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CS(=O)(=O)NC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172025
Phase Preclinical
Structure Type MOL
InChI Key JXEGUAWKCIIGHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
1.74
ALogP
5
HBA
2
HBD
111.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S
MW 385.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 4800.0 nM 5.32 Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3)... 30034585

Literature References

PubMed DOI Target Context # Activities
30034585 10.1021/acsmedchemlett.7b00505 Group 10 secretory phospholipase A2 1

Data from ChEMBL 36 via Core Engine