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Compound Detail

CHEMBL4204172

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COC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204172
Phase Preclinical
Structure Type MOL
InChI Key OFGIBWCLPDGDIF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.27
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N2O5
MW 422.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 7.41 7.01 39.0 3
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.85 6.21 140.0 2
Phospholipase A2 group V
CHEMBL4323
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 39.0 nM 7.41 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2, membrane associated IC50 = 140.0 nM 6.85 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 recombinant human sPLA2-10 using human HDL as substrate pretreated... 30034586
Group 10 secretory phospholipase A2 IC50 = 170.0 nM 6.77 Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 30034586
Phospholipase A2 group V IC50 = 2100.0 nM 5.68 Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-p... 30034586
Phospholipase A2, membrane associated IC50 = 2700.0 nM 5.57 Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-... 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