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Compound Detail

CHEMBL3094412

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CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094412
Phase Preclinical
Structure Type MOL
InChI Key BADFIDKPYNKNRT-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

513.1
MW (Da)
7.67
ALogP
7
HBA
2
HBD
88.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN4O2S2
MW 513.09
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 6.7
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.7 6.61 200.0 4
Prostaglandin E synthase
CHEMBL5658
 IC50 6.4 6.4 400.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.31 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukoc... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5-LOX in human PMNL cells assessed as reduction in 5-LOX product f... 25037914
Prostaglandin E synthase IC50 = 400.0 nM 6.4 Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as su... 24171493
Prostaglandin E synthase IC50 = 400.0 nM 6.4 Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PG... 25037914
Peroxisome proliferator-activated receptor gamma EC50 = 1300.0 nM 5.89 Activation of human PPARgamma ligand binding domain expressed in COS7 cells by l... 25037914
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of reactive oxygen species generation in fMLP-stimulated human polymo... 24171493
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of reactive oxygen species generation in PMA-stimulated human polymor... 24171493

Literature References

PubMed DOI Target Context # Activities
24171493 10.1021/jm401557w Mus musculus 6
24171493 10.1021/jm401557w Unchecked 5
24171493 10.1021/jm401557w ADMET 2
25037914 10.1016/j.bmcl.2014.06.077 Peroxisome proliferator-activated receptor gamma 2
25037914 10.1016/j.bmcl.2014.06.077 Polyunsaturated fatty acid 5-lipoxygenase 2
24171493 10.1021/jm401557w Polyunsaturated fatty acid 5-lipoxygenase 2
24171493 10.1021/jm401557w Radical scavenging activity 1
24171493 10.1021/jm401557w Prostaglandin G/H synthase 2 1
24171493 10.1021/jm401557w Prostaglandin G/H synthase 1 1
24171493 10.1021/jm401557w Polyunsaturated fatty acid lipoxygenase ALOX15 1
24171493 10.1021/jm401557w Polyunsaturated fatty acid lipoxygenase ALOX12 1
24171493 10.1021/jm401557w Prostaglandin E synthase 1
24171493 10.1021/jm401557w Mitogen-activated protein kinase 1 1
24171493 10.1021/jm401557w MAP kinase p38 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 alpha 1
25037914 10.1016/j.bmcl.2014.06.077 Peroxisome proliferator-activated receptor delta 1
24171493 10.1021/jm401557w Liver microsome 1

Data from ChEMBL 36 via Core Engine