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Compound Detail

CHEMBL424133

LY-518674
🧪 Phase II
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🧪 Phase II
Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424133
Name LY-518674
Phase Phase II
Structure Type MOL
InChI Key PNHFDVSKDSLUFH-UHFFFAOYSA-N

Known Names

KB-68984 Ly-518674 LY-674 LY518674
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
4
Known Names
3
Indications
1
Mechanisms

Molecular Properties

409.5
MW (Da)
3.76
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C23H27N3O4
MW 409.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.77

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Peroxisome proliferator-activated receptor alpha agonist AGONIST Peroxisome proliferator-activated receptor alpha ✓ ✓

Indications

Hypercholesterolemia Hypertension Metabolic Syndrome

Activity Summary

IC50 6 meas. best 7.62
EC50 3 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.62 7.62 24.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.38 7.38 42.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.42 5.42 3800.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.19 5.19 6500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 24.0 nM 7.62 Inhibitory activity against human Peroxisome proliferator activated receptor alp... 14613314
Peroxisome proliferator-activated receptor alpha IC50 = 23.99 nM 7.62 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 42.0 nM 7.38 Cotransfection activity against human Peroxisome proliferator activated receptor... 14613314
Peroxisome proliferator-activated receptor alpha EC50 = 42.0 nM 7.38 Agonist activity at human PPAR-alpha 24745969
Peroxisome proliferator-activated receptor alpha EC50 = 42.0 nM 7.38 Agonist activity at human PPARalpha 30594433
Peroxisome proliferator-activated receptor delta IC50 = 3800.0 nM 5.42 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor delta IC50 = 3801.89 nM 5.42 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 6500.0 nM 5.19 Inhibitory activity of compound against the binding of human Peroxisome prolifer... 14613314
Peroxisome proliferator-activated receptor gamma IC50 = 6501.3 nM 5.19 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
14613314 10.1021/jm034173l Mus musculus 3
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor alpha 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor gamma 2
14613314 10.1021/jm034173l Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1
24745969 10.1016/j.bmcl.2014.03.090 Peroxisome proliferator-activated receptor alpha 1
30594433 10.1016/j.bmcl.2018.12.045 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine