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Compound Detail

CHEMBL4213094

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NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cc(CCC(=O)O)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213094
Phase Preclinical
Structure Type MOL
InChI Key KEQSTBYHFUWBLB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
3.04
ALogP
5
HBA
2
HBD
107.4
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 C18H14F3N3O4
MW 393.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 6.96 6.575 110.0 2
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.54 6.54 290.0 1
Phospholipase A2 group V
CHEMBL4323
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 110.0 nM 6.96 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2, membrane associated IC50 = 290.0 nM 6.54 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 640.0 nM 6.19 Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586
Phospholipase A2 group V IC50 = 720.0 nM 6.14 Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-p... 30034586

Literature References

PubMed DOI Target Context # Activities
30034586 10.1021/acsmedchemlett.7b00507 Group 10 secretory phospholipase A2 2
30034586 10.1021/acsmedchemlett.7b00507 Mus musculus 1
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2, membrane associated 1
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2 group V 1
30034586 10.1021/acsmedchemlett.7b00507 Hepatocyte 1

Data from ChEMBL 36 via Core Engine