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Compound Detail

CHEMBL5290870

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C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290870
Phase Preclinical
Structure Type MOL
InChI Key FERGAQDBZAJZNY-AWEZNQCLSA-N
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
5.19
ALogP
6
HBA
1
HBD
65.9
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClF3N3O3S
MW 513.97
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.83

Activity Summary

EC50 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.82 8.82 1.5 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 8.16 8.16 6.9 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.62 6.62 240.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.14 6.14 730.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.05 6.05 890.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 190.0 ng.hr.mL-1 Rattus norvegicus
AUC 101.0 ng.hr.mL-1 Rattus norvegicus
CL 45.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 21.4 nM Rattus norvegicus
F 26.4 % Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 1.5 nM 8.82 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 6.9 nM 8.16 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 240.0 nM 6.62 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 730.0 nM 6.14 Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 890.0 nM 6.05 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 2700.0 nM 5.57 Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed ... 36840990

Literature References

PubMed DOI Target Context # Activities
36840990 10.1016/j.bmc.2023.117215 ADMET 6
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor delta 4
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor alpha 4
36840990 10.1016/j.bmc.2023.117215 Peroxisome proliferator-activated receptor gamma 4
36840990 10.1016/j.bmc.2023.117215 Unchecked 3
36840990 10.1016/j.bmc.2023.117215 Mus musculus 3
36840990 10.1016/j.bmc.2023.117215 PPAR delta/gamma 1

Data from ChEMBL 36 via Core Engine