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Compound Detail

CHEMBL598608

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O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598608
Phase Preclinical
Structure Type MOL
InChI Key JFUIMTGOQCQTPF-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.8
MW (Da)
2.96
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClF3N2O3S
MW 392.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.90

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.92 6.615 1.2 10

Pharmacokinetic Data

Parameter Value Units Species
AUC 3343.0 ng.hr.mL-1 Mus musculus
CL 39.0 mL.min-1.kg-1 Mus musculus
Cmax 2242.93 nM Mus musculus
F 77.0 % Mus musculus
T1/2 2.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 1.21 nM 8.92 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 100.0 nM 7.0 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Peroxisome proliferator-activated receptor delta IC50 = 125.89 nM 6.9 Antagonist activity at human PPARdelta ligand binding domain-mediated transcript... 20128594
Peroxisome proliferator-activated receptor delta IC50 = 199.53 nM 6.7 Inhibition of human PPARdelta receptor by ligand displacement assay 20128594
Peroxisome proliferator-activated receptor delta IC50 = 233.0 nM 6.63 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 284.0 nM 6.55 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-F... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 648.0 nM 6.19 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 825.0 nM 6.08 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 1329.0 nM 5.88 Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 20 mins by TR... 26707845
Peroxisome proliferator-activated receptor delta IC50 = 5000.0 nM 5.3 Antagonist activity against pSG5-Gal4-tagged human PPAR-beta/delta ligand bindin... 25768705

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 7
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor delta 6
20128594 10.1021/jm900464j Mus musculus 6
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
20128594 10.1021/jm900464j Unchecked 4
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor delta 4
20128594 10.1021/jm900464j Peroxisome proliferator-activated receptor delta 3
25768705 10.1016/j.ejmech.2015.03.006 Peroxisome proliferator-activated receptor delta 3
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor gamma 3
- 10.6019/CHEMBL5303304 U2OS 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
26707845 10.1016/j.bmc.2015.12.012 Peroxisome proliferator-activated receptor alpha 2
20128594 10.1021/jm900464j Peroxisome proliferator-activated receptor alpha 1
20128594 10.1021/jm900464j SW480 1
20128594 10.1021/jm900464j Peroxisome proliferator-activated receptor gamma 1
20128594 10.1021/jm900464j RKO 1
20128594 10.1021/jm900464j DLD-1 1

Data from ChEMBL 36 via Core Engine