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Compound Detail

CHEMBL4205008

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CC(Cc1ccnc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205008
Phase Preclinical
Structure Type MOL
InChI Key AQWYNSIVMCPWIR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.29
ALogP
5
HBA
2
HBD
107.4
PSA (Ų)
0.65
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 C19H16F3N3O4
MW 407.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 7.36 6.915 44.0 2
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 6.85 6.21 140.0 4
Phospholipase A2 group V
CHEMBL4323
 IC50 6.75 6.275 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 44.0 nM 7.36 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 140.0 nM 6.85 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2 group V IC50 = 180.0 nM 6.75 Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-p... 30034586
Phospholipase A2, membrane associated IC50 = 340.0 nM 6.47 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 360.0 nM 6.44 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 830.0 nM 6.08 Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586
Phospholipase A2 group V IC50 = 1600.0 nM 5.8 Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-p... 30034586
Group 10 secretory phospholipase A2 IC50 = 3400.0 nM 5.47 Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586

Literature References

PubMed DOI Target Context # Activities
30034586 10.1021/acsmedchemlett.7b00507 Group 10 secretory phospholipase A2 4
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2, membrane associated 2
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2 group V 2
30034586 10.1021/acsmedchemlett.7b00507 Mus musculus 2

Data from ChEMBL 36 via Core Engine