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Compound Detail

CHEMBL563351

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CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563351
Phase Preclinical
Structure Type MOL
InChI Key PMSKZXYPUKICSQ-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.94
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O4S
MW 450.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.51

Activity Summary

IC50 3 meas. best 6.05
EC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.96 6.96 110.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.27 6.27 540.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.05 5.755 900.0 2
Prostaglandin E synthase
CHEMBL5658
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 110.0 nM 6.96 Agonist activity at human PPARalpha expressed in african green monkey COS7 cells... 19556125
Peroxisome proliferator-activated receptor gamma EC50 = 540.0 nM 6.27 Agonist activity at human PPARgamma expressed in african green monkey COS7 cells... 19556125
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 900.0 nM 6.05 Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme ... 21570310
Prostaglandin E synthase IC50 = 2200.0 nM 5.66 Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed... 21570310
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3500.0 nM 5.46 Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL2... 21570310

Literature References

PubMed DOI Target Context # Activities
21570310 10.1016/j.bmc.2011.04.034 Polyunsaturated fatty acid 5-lipoxygenase 8
19556125 10.1016/j.bmcl.2009.05.057 Peroxisome proliferator-activated receptor alpha 2
19556125 10.1016/j.bmcl.2009.05.057 Peroxisome proliferator-activated receptor gamma 2
19556125 10.1016/j.bmcl.2009.05.057 Peroxisome proliferator-activated receptor delta 1
19556125 10.1016/j.bmcl.2009.05.057 Unchecked 1
21570310 10.1016/j.bmc.2011.04.034 Prostaglandin E synthase 1
21570310 10.1016/j.bmc.2011.04.034 A549 1
21570310 10.1016/j.bmc.2011.04.034 Polyunsaturated fatty acid lipoxygenase ALOX15 1
21570310 10.1016/j.bmc.2011.04.034 Polyunsaturated fatty acid lipoxygenase ALOX12 1
21570310 10.1016/j.bmc.2011.04.034 Prostaglandin G/H synthase 2 1
21570310 10.1016/j.bmc.2011.04.034 Prostaglandin G/H synthase 1 1
21570310 10.1016/j.bmc.2011.04.034 Cytosolic phospholipase A2 1

Data from ChEMBL 36 via Core Engine