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Compound Detail

CHEMBL23670

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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23670
Phase Preclinical
Structure Type MOL
InChI Key BUVKCKNQUOBUGZ-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

447.0
MW (Da)
6.79
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClO4S
MW 447.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 7.4
EC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.92 7.92 12.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.4 7.4 40.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.99 6.99 102.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.25 6.25 559.8 4
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.89 5.89 1300.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.76 5.76 1729.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 12.0 nM 7.92 Transcriptional activation by human PPAR delta 12657263
Peroxisome proliferator-activated receptor delta IC50 = 40.0 nM 7.4 In vitro binding affinity for human PPAR delta in SPA 12657263
Peroxisome proliferator-activated receptor delta IC50 = 39.99 nM 7.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 40.0 nM 7.4 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 102.0 nM 6.99 Transcriptional activation by human PPAR gamma 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 560.0 nM 6.25 In vitro binding affinity for human PPAR gamma in SPA 12657263
Peroxisome proliferator-activated receptor gamma IC50 = 560.0 nM 6.25 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor gamma IC50 = 559.76 nM 6.25 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 560.0 nM 6.25 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha EC50 = 1300.0 nM 5.89 Transcriptional activation by human PPAR alpha 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 1730.0 nM 5.76 In vitro binding affinity for human PPAR alpha in SPA 12657263
Peroxisome proliferator-activated receptor alpha IC50 = 1729.82 nM 5.76 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 1730.0 nM 5.76 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
12657263 10.1016/s0960-894x(03)00115-x Mus musculus 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
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine