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Compound Detail

CHEMBL318684

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CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318684
Phase Preclinical
Structure Type MOL
InChI Key SXOUCNMFIUAZNE-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

546.5
MW (Da)
7.61
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25Cl2NO5S
MW 546.47
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.61

Activity Summary

IC50 6 meas. best 7.19
EC50 2 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.33 7.33 47.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.19 7.19 64.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.19 7.18 64.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.17 7.17 68.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.09 7.09 82.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 437.18 ng.hr.mL-1 Rattus norvegicus
CL 7.9 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 47.0 nM 7.33 In vitro transactivation of human peroxisome proliferator activated receptor gam... 12873517
Peroxisome proliferator-activated receptor gamma IC50 = 64.0 nM 7.19 In vitro binding affinity against human peroxisome proliferator activated recept... 12873517
NON-PROTEIN TARGET IC50 = 64.0 nM 7.19 Inhibition of Peroxisome proliferator activated receptor gamma binding 15828840
Peroxisome proliferator-activated receptor gamma IC50 = 64.0 nM 7.19 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor alpha IC50 = 68.0 nM 7.17 In vitro binding affinity against human Peroxisome proliferator activated recept... 12873517
NON-PROTEIN TARGET IC50 = 68.0 nM 7.17 Inhibition of Peroxisome proliferator activated receptor alpha binding 15828840
Peroxisome proliferator-activated receptor alpha EC50 = 82.0 nM 7.09 In vitro transactivation of human Peroxisome proliferator activated receptor alp... 12873517

Literature References

PubMed DOI Target Context # Activities
12873517 10.1016/s0960-894x(03)00505-5 Rattus norvegicus 4
12873517 10.1016/s0960-894x(03)00505-5 Peroxisome proliferator-activated receptor alpha 2
12873517 10.1016/s0960-894x(03)00505-5 Peroxisome proliferator-activated receptor delta 2
12873517 10.1016/s0960-894x(03)00505-5 Peroxisome proliferator-activated receptor gamma 2
12873517 10.1016/s0960-894x(03)00505-5 Mus musculus 2
15828840 10.1021/jm049383s NON-PROTEIN TARGET 2
15828840 10.1021/jm049383s PPAR alpha/gamma 1
21482446 10.1016/j.ejmech.2011.03.040 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine