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Compound Detail

CHEMBL3094415

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CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(F)c(F)c3)cs2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094415
Phase Preclinical
Structure Type MOL
InChI Key NBDVIFBREKXVQT-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

499.0
MW (Da)
6.79
ALogP
7
HBA
2
HBD
88.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClF2N4O2S2
MW 499.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 6 meas. best 5.82
EC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.82 5.73 1500.0 4
Prostaglandin E synthase
CHEMBL5658
 IC50 5.8 5.8 1600.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.54 5.54 2900.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1500.0 nM 5.82 Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukoc... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1500.0 nM 5.82 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Prostaglandin E synthase IC50 = 1600.0 nM 5.8 Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as su... 24171493
Prostaglandin E synthase IC50 = 1600.0 nM 5.8 Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PG... 25037914
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2300.0 nM 5.64 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2300.0 nM 5.64 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Peroxisome proliferator-activated receptor gamma EC50 = 2900.0 nM 5.54 Activation of human PPARgamma ligand binding domain expressed in COS7 cells by l... 25037914
Peroxisome proliferator-activated receptor alpha EC50 = 5700.0 nM 5.24 Activation of human PPARalpha ligand binding domain expressed in COS7 cells by l... 25037914

Literature References

PubMed DOI Target Context # Activities
24171493 10.1021/jm401557w Polyunsaturated fatty acid 5-lipoxygenase 2
25037914 10.1016/j.bmcl.2014.06.077 Polyunsaturated fatty acid 5-lipoxygenase 2
25037914 10.1016/j.bmcl.2014.06.077 Peroxisome proliferator-activated receptor alpha 2
25037914 10.1016/j.bmcl.2014.06.077 Peroxisome proliferator-activated receptor gamma 2
24171493 10.1021/jm401557w Prostaglandin E synthase 1
25037914 10.1016/j.bmcl.2014.06.077 Prostaglandin E synthase 1
25037914 10.1016/j.bmcl.2014.06.077 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine