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Compound Detail

CHEMBL518038

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CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518038
Phase Preclinical
Structure Type MOL
InChI Key HVJBWTVMRIOTEL-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

408.0
MW (Da)
6.01
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClN3O2S
MW 407.97
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 11 meas. best 6.0
EC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.0 6.0 1000.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.0 6.0 1000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.7 5.4117 2000.0 6
Prostaglandin E synthase
CHEMBL5658
 IC50 5.47 5.2667 3400.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.44 5.44 3600.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1000.0 nM 6.0 Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after ... 25022880
Peroxisome proliferator-activated receptor alpha IC50 = 1000.0 nM 6.0 Activation of human PPARalpha ligand binding domain expressed in COS7 cells by l... 25037914
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Inhibition of 5-lipooxygenase (unknown origin) -
Prostaglandin E synthase IC50 = 3400.0 nM 5.47 Reversible non-competitive inhibition of human microsomal PGES1 using PGH2 as su... -
Peroxisome proliferator-activated receptor gamma EC50 = 3600.0 nM 5.44 Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 ce... 20307981
Peroxisome proliferator-activated receptor gamma EC50 = 3600.0 nM 5.44 Agonist activity at human PPARgamma LBD expressed in COS7 cells after 12 hrs by ... 25022880
Peroxisome proliferator-activated receptor gamma IC50 = 3600.0 nM 5.44 Activation of human PPARgamma ligand binding domain expressed in COS7 cells by l... 25037914
Prostaglandin E synthase IC50 = 3900.0 nM 5.41 Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by c... 19053751
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3900.0 nM 5.41 Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukoc... 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4100.0 nM 5.39 Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assess... 18710209
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4100.0 nM 5.39 Inhibition of 5-LO in PMNL cells 19053751
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4100.0 nM 5.39 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes 24171493
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 6500.0 nM 5.19 Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free ... 19053751
Prostaglandin E synthase IC50 = 12000.0 nM 4.92 Inhibition of mPGES1 in human A549 cells assessed as inhibition of IL-1-beta-ind... 19053751

Literature References

PubMed DOI Target Context # Activities
19053751 10.1021/jm801085s Prostaglandin E synthase 4
18710209 10.1021/jm800588x Polyunsaturated fatty acid 5-lipoxygenase 3
19053751 10.1021/jm801085s Polyunsaturated fatty acid 5-lipoxygenase 2
19053751 10.1021/jm801085s Prostaglandin G/H synthase 1 2
19053751 10.1021/jm801085s Prostaglandin G/H synthase 2 2
20307981 10.1016/j.bmcl.2010.03.008 Peroxisome proliferator-activated receptor gamma 2
22449023 10.1021/jm201687d Prostaglandin E synthase 2
24171493 10.1021/jm401557w Polyunsaturated fatty acid 5-lipoxygenase 2
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor alpha 2
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor gamma 2
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 gamma 1
25022880 10.1016/j.bmcl.2014.05.058 Peroxisome proliferator-activated receptor delta 1
- 10.1039/C5MD00278H Polyunsaturated fatty acid 5-lipoxygenase 1
- 10.1039/C5MD00278H Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine