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Compound Detail

CHEMBL592652

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COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592652
Phase Preclinical
Structure Type MOL
InChI Key NDFKBGWLUHKMFY-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.09
ALogP
7
HBA
2
HBD
93.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O5S2
MW 418.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

IC50 7 meas. best 7.32
EC50 5 meas. best 5.47
Ki 2 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 8.33 8.305 4.7 2
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 IC50 7.32 7.32 48.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.81 6.3425 155.0 4
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.47 5.388 3400.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.21 5.21 6100.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 4.65 nM 8.33 Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay 33325691
Peroxisome proliferator-activated receptor delta Ki = 5.2 nM 8.28 Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant b... 36967575
Peroxisome proliferator-activated receptor delta IC50 = 48.0 nM 7.32 Inverse agonist activity at PPARbeta/delta in mouse C2C12 cells assessed as inhi... 22369181
Peroxisome proliferator-activated receptor delta IC50 = 155.0 nM 6.81 Binding affinity to N-terminal hexa-histidine tagged and fluorescein-labeled hum... 25768705
Peroxisome proliferator-activated receptor delta IC50 = 158.49 nM 6.8 Inhibition of human PPARdelta receptor by ligand displacement assay 20128594
Peroxisome proliferator-activated receptor delta IC50 = 316.23 nM 6.5 Antagonist activity at human PPARdelta ligand binding domain-mediated transcript... 20128594
Peroxisome proliferator-activated receptor delta EC50 = 3400.0 nM 5.47 Antagonist activity at PPARdelta (unknown origin) by TR-FRET assay 35859875
Peroxisome proliferator-activated receptor delta EC50 = 3620.0 nM 5.44 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in fl... 36967575
Peroxisome proliferator-activated receptor delta EC50 = 4000.0 nM 5.4 Antagonist at PPARdelta LBD (unknown origin) assessed as increase in recruitment... 31806266
Peroxisome proliferator-activated receptor delta EC50 = 4340.0 nM 5.36 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in re... 33325691
Peroxisome proliferator-activated receptor delta EC50 = 5400.0 nM 5.27 Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in re... 31806266
Peroxisome proliferator-activated receptor delta IC50 = 5500.0 nM 5.26 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor alpha IC50 = 6100.0 nM 5.21 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor gamma IC50 = 7600.0 nM 5.12 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 Fibroblast 5
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor delta 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
20128594 10.1021/jm900464j Peroxisome proliferator-activated receptor delta 3
22369181 10.1021/jm2017122 Peroxisome proliferator-activated receptor delta 3
- 10.6019/CHEMBL5303304 HEK-293T 3
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor delta 2
36967575 10.1021/acs.jmedchem.2c02071 Peroxisome proliferator-activated receptor delta 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor delta 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor alpha 1
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor gamma 1
33325691 10.1021/acs.jmedchem.0c01874 Adenosine receptor A3 1
20128594 10.1021/jm900464j Peroxisome proliferator-activated receptor alpha 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
25768705 10.1016/j.ejmech.2015.03.006 Peroxisome proliferator-activated receptor delta 1
23891183 10.1016/j.bmcl.2013.07.005 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine