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Compound Detail

CHEMBL4215835

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CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215835
Phase Preclinical
Structure Type MOL
InChI Key FWKHYTJUMWATOO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.60
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 -0.84

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 7.85 7.1767 14.0 3
Group 10 secretory phospholipase A2
CHEMBL4200
 IC50 7.12 7.12 75.0 1
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.2 5.81 630.0 2
Phospholipase A2 group V
CHEMBL4323
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 306.0 mL.min-1.kg-1 Mus musculus
CL 306.0 mL.min-1.kg-1 Mus musculus
F 95.0 % Mus musculus
Fu 0.05 - Mus musculus
T1/2 2.883 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 14.0 nM 7.85 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Group 10 secretory phospholipase A2 IC50 = 42.0 nM 7.38 Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586
Group 10 secretory phospholipase A2 IC50 = 75.0 nM 7.12 Inhibition of mouse sPLA2-10 30034586
Group 10 secretory phospholipase A2 IC50 = 500.0 nM 6.3 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2, membrane associated IC50 = 630.0 nM 6.2 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2, membrane associated IC50 = 3800.0 nM 5.42 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2 group V IC50 = 5500.0 nM 5.26 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 Mus musculus 30
30034586 10.1021/acsmedchemlett.7b00507 Unchecked 7
30034586 10.1021/acsmedchemlett.7b00507 Group 10 secretory phospholipase A2 7
30034586 10.1021/acsmedchemlett.7b00507 ADMET 5
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2 group V 2
30034586 10.1021/acsmedchemlett.7b00507 Phospholipase A2, membrane associated 2
30034586 10.1021/acsmedchemlett.7b00507 No relevant target 2
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 3A4 1
30034586 10.1021/acsmedchemlett.7b00507 Voltage-dependent L-type calcium channel subunit alpha-1C 1
30034586 10.1021/acsmedchemlett.7b00507 Voltage-dependent T-type calcium channel subunit alpha-1H 1
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 2C9 1
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 2C19 1
30034586 10.1021/acsmedchemlett.7b00507 A-type voltage-gated potassium channel KCND3 1
30034586 10.1021/acsmedchemlett.7b00507 Sodium channel protein type 5 subunit alpha 1
30034586 10.1021/acsmedchemlett.7b00507 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 2D6 1
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 1A2 1
30034586 10.1021/acsmedchemlett.7b00507 Cytochrome P450 2C8 1

Data from ChEMBL 36 via Core Engine