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Compound Detail

CHEMBL5195064

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CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195064
Phase Preclinical
Structure Type MOL
InChI Key JEFUTBWRCLLDDI-SFHVURJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.13
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO5S
MW 415.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

EC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.8 5.8 1600.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.08 5.08 8400.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1600.0 nM 5.8 Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human He... 35325635
Peroxisome proliferator-activated receptor gamma EC50 = 8400.0 nM 5.08 Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 ... 35325635
Peroxisome proliferator-activated receptor delta EC50 = 28000.0 nM 4.55 Agonist activity at yeast Gal4-fused human PPARdelta transfected in human HepG2 ... 35325635

Literature References

PubMed DOI Target Context # Activities
35325635 10.1016/j.ejmech.2022.114240 Peroxisome proliferator-activated receptor 10
35325635 10.1016/j.ejmech.2022.114240 Unchecked 6
35325635 10.1016/j.ejmech.2022.114240 Peroxisome proliferator-activated receptor alpha 2
35325635 10.1016/j.ejmech.2022.114240 Peroxisome proliferator-activated receptor gamma 2
35325635 10.1016/j.ejmech.2022.114240 Peroxisome proliferator-activated receptor delta 1
35325635 10.1016/j.ejmech.2022.114240 HEK293 1
35325635 10.1016/j.ejmech.2022.114240 C2C12 1
35325635 10.1016/j.ejmech.2022.114240 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35325635 10.1016/j.ejmech.2022.114240 HepaRG 1
35325635 10.1016/j.ejmech.2022.114240 ADMET 1

Data from ChEMBL 36 via Core Engine