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Compound Detail

CHEMBL25710

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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25710
Phase Preclinical
Structure Type MOL
InChI Key MMUPKVYIRSGJIV-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

451.0
MW (Da)
5.78
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClO5S
MW 450.98
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 7 meas. best 7.7
EC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.0 8.0 10.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.7 7.7 20.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.16 7.16 70.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.58 6.58 260.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.52 6.52 299.9 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.22 6.22 599.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 10.0 nM 8.0 Transcriptional activation by human PPAR delta 12657263
Peroxisome proliferator-activated receptor delta IC50 = 20.0 nM 7.7 In vitro binding affinity for human PPAR delta in SPA 12657263
Peroxisome proliferator-activated receptor delta IC50 = 20.0 nM 7.7 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 70.0 nM 7.16 Transcriptional activation by human PPAR gamma 12657263
Peroxisome proliferator-activated receptor alpha EC50 = 260.0 nM 6.58 Transcriptional activation by human PPAR alpha 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 300.0 nM 6.52 In vitro binding affinity for human PPAR gamma in SPA 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 300.0 nM 6.52 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor gamma IC50 = 299.92 nM 6.52 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 600.0 nM 6.22 In vitro binding affinity for human PPAR alpha in SPA 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 599.79 nM 6.22 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor alpha 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor delta 2
12657263 10.1016/s0960-894x(03)00115-x Peroxisome proliferator-activated receptor gamma 2
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1
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
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine