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Compound Detail

CHEMBL4171084

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NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171084
Phase Preclinical
Structure Type MOL
InChI Key YOCROJNDVYFOIL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
3.65
ALogP
4
HBA
2
HBD
94.5
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 C19H15F3N2O4
MW 392.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 7.58 7.06 26.0 4
Group 10 secretory phospholipase A2
CHEMBL4200
 IC50 7.02 7.02 96.0 1
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.51 6.51 310.0 2
Phospholipase A2 group V
CHEMBL4323
 IC50 5.66 5.655 2200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 721.89 ng.hr.mL-1 Rattus norvegicus
AUC 4315.63 ng.hr.mL-1 Rattus norvegicus
AUC 3444.66 ng.hr.mL-1 Canis lupus familiaris
CL 9.1 mL.min-1.kg-1 Rattus norvegicus
CL 0.75 mL.min-1.kg-1 Canis lupus familiaris
CL 1446.0 mL.min-1.kg-1 Mus musculus
F 100.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 26.0 nM 7.58 Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3)... 30034585
Group 10 secretory phospholipase A2 IC50 = 26.0 nM 7.58 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 96.0 nM 7.02 Inhibition of mouse sPLA2-10 using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphochol... 30034585
Group 10 secretory phospholipase A2 IC50 = 270.0 nM 6.57 Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3)... 30034585
Phospholipase A2, membrane associated IC50 = 310.0 nM 6.51 Inhibition of recombinant human sPLA2-2A expressed in Escherichia coli BL21(DE3)... 30034585
Phospholipase A2, membrane associated IC50 = 310.0 nM 6.51 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 310.0 nM 6.51 Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586
Phospholipase A2 group V IC50 = 2200.0 nM 5.66 Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-p... 30034586
Phospholipase A2 group V IC50 = 2230.0 nM 5.65 Inhibition of recombinant human sPLA2-5 expressed in Escherichia coli BL21(DE3) ... 30034585

Literature References

PubMed DOI Target Context # Activities
30034585 10.1021/acsmedchemlett.7b00505 Rattus norvegicus 5
30034585 10.1021/acsmedchemlett.7b00505 Group 10 secretory phospholipase A2 3
30034585 10.1021/acsmedchemlett.7b00505 Canis familiaris 3
30034585 10.1021/acsmedchemlett.7b00505 Unchecked 2
30034586 10.1021/acsmedchemlett.7b00507 Group 10 secretory phospholipase A2 2
30034585 10.1021/acsmedchemlett.7b00505 Phospholipase A2, membrane associated 1
30034585 10.1021/acsmedchemlett.7b00505 Phospholipase A2 group V 1
30034585 10.1021/acsmedchemlett.7b00505 No relevant target 1
30034585 10.1021/acsmedchemlett.7b00505 ADMET 1
30034585 10.1021/acsmedchemlett.7b00505 Hepatocyte 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
30034586 10.1021/acsmedchemlett.7b00507 No relevant target 1
30034586 10.1021/acsmedchemlett.7b00507 Unchecked 1
30034586 10.1021/acsmedchemlett.7b00507 Mus musculus 1

Data from ChEMBL 36 via Core Engine