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Compound Detail

CHEMBL5180073

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Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180073
Phase Preclinical
Structure Type MOL
InChI Key WWMKSYGAMJOHCB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

445.0
MW (Da)
5.57
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2O3S
MW 444.98
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

EC50 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.8 7.795 16.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 7.15 7.15 71.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.27 6.27 542.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.2 6.2 637.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.13 6.13 744.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 5.95 5.95 1126.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.3 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.8 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 = 16.0 nM 7.8 Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor delta EC50 = 16.4 nM 7.79 Transactivation of Gal4-fused human PPARdelta expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor delta EC50 = 71.2 nM 7.15 Transactivation of Gal4-fused mouse PPARdelta expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor delta EC50 = 71.0 nM 7.15 Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 542.0 nM 6.27 Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor gamma EC50 = 542.0 nM 6.27 Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 637.0 nM 6.2 Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressi... 35063634
Peroxisome proliferator-activated receptor alpha EC50 = 637.0 nM 6.2 Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor gamma EC50 = 744.0 nM 6.13 Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed ... 36840990
Peroxisome proliferator-activated receptor alpha EC50 = 1126.0 nM 5.95 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 Peroxisome proliferator-activated receptor gamma 4
35063634 10.1016/j.bmcl.2022.128567 ADMET 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 delta 4
36840990 10.1016/j.bmc.2023.117215 Unchecked 3
35063634 10.1016/j.bmcl.2022.128567 Mus musculus 3
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor delta 2
35063634 10.1016/j.bmcl.2022.128567 No relevant target 1
36840990 10.1016/j.bmc.2023.117215 PPAR delta/gamma 1
35063634 10.1016/j.bmcl.2022.128567 PPAR delta/gamma 1
35063634 10.1016/j.bmcl.2022.128567 Unchecked 1
35063634 10.1016/j.bmcl.2022.128567 Cytochrome P450 1A2 1
35063634 10.1016/j.bmcl.2022.128567 Cytochrome P450 3A4 1
35063634 10.1016/j.bmcl.2022.128567 Cytochrome P450 2D6 1
35063634 10.1016/j.bmcl.2022.128567 Cytochrome P450 2C9 1
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor gamma 1
35063634 10.1016/j.bmcl.2022.128567 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine