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Compound Detail

CHEMBL3094431

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CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094431
Phase Preclinical
Structure Type MOL
InChI Key XTFGRKCWJGQLHL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
7.17
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 C21H22Cl2N4O2S2
MW 497.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

IC50 6 meas. best 6.16
EC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 6.16 6.16 700.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.1 6.075 800.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.19 5.19 6400.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 700.0 nM 6.16 Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as su... 24171493
Prostaglandin E synthase IC50 = 700.0 nM 6.16 Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PG... 25037914
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 800.0 nM 6.1 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 800.0 nM 6.1 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 900.0 nM 6.05 Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukoc... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 900.0 nM 6.05 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Peroxisome proliferator-activated receptor gamma EC50 = 6400.0 nM 5.19 Activation of human PPARgamma ligand binding domain expressed in COS7 cells by l... 25037914
Peroxisome proliferator-activated receptor alpha EC50 = 6600.0 nM 5.18 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