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Compound Detail

CHEMBL77502

LY-510929
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Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77502
Name LY-510929
Phase Preclinical
Structure Type MOL
InChI Key KWSPYUOBNIMILB-SANMLTNESA-N
3
Targets
18
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.80
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.32
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 C26H25NO5S
MW 463.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

EC50 9 meas. best 8.4
IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.4 8.4 4.0 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.05 8.05 8.9 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.0 7.8733 10.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.55 7.4833 28.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.28 5.28 5248.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 3.981 nM 8.4 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 3.981 nM 8.4 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 4.0 nM 8.4 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 4.0 nM 8.4 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 9.0 nM 8.05 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 8.913 nM 8.05 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 8.913 nM 8.05 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 9.0 nM 8.05 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma IC50 = 10.0 nM 8.0 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 10.0 nM 8.0 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 23.99 nM 7.62 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 28.0 nM 7.55 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 28.0 nM 7.55 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 44.98 nM 7.35 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 5253.0 nM 5.28 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 5248.07 nM 5.28 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 5253.0 nM 5.28 Agonist activity at PPARdelta 22564380

Literature References

PubMed DOI Target Context # Activities
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor alpha 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor gamma 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 2
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine