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Compound Detail

CHEMBL94306

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CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94306
Phase Preclinical
Structure Type MOL
InChI Key ZNLPWBJCSSSCCR-UHFFFAOYSA-N
3
Targets
16
Activities
3
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
6.30
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO5S
MW 477.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 7.55
EC50 6 meas. best 8.0
Ki 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.0 7.9 10.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.58 7.56 26.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.55 7.55 28.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.55 7.395 28.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.52 7.52 30.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.24 7.24 57.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.22 7.22 60.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10401.69 ng.hr.mL-1 Rattus norvegicus
CL 9.5 mL.min-1.kg-1 Rattus norvegicus
F 62.0 % Rattus norvegicus
T1/2 1.5 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 = 10.0 nM 8.0 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 14.0 nM 7.85 In vitro transactivation of human peroxisome proliferator activated receptor gam... 12873517
Peroxisome proliferator-activated receptor gamma EC50 = 14.0 nM 7.85 In vitro activity in human peroxisome proliferator activated receptor gamma-tran... 14505666
Peroxisome proliferator-activated receptor alpha EC50 = 26.0 nM 7.58 In vitro transcriptional activation in COS cells expressing human peroxisome pro... 12873517
Peroxisome proliferator-activated receptor alpha EC50 = 26.0 nM 7.58 In vitro activity in human Peroxisome proliferator activated receptor alpha-tran... 14505666
Peroxisome proliferator-activated receptor alpha IC50 = 28.0 nM 7.55 In vitro binding affinity against human Peroxisome proliferator activated recept... 12873517
Peroxisome proliferator-activated receptor alpha IC50 = 28.0 nM 7.55 In vitro binding affinity was tested towards human Peroxisome proliferator activ... 14505666
NON-PROTEIN TARGET IC50 = 28.0 nM 7.55 Inhibition of Peroxisome proliferator activated receptor alpha binding 15828840
Peroxisome proliferator-activated receptor alpha EC50 = 30.0 nM 7.52 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha Ki = 30.0 nM 7.52 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor gamma IC50 = 57.0 nM 7.24 In vitro binding affinity against human peroxisome proliferator activated recept... 12873517
Peroxisome proliferator-activated receptor gamma IC50 = 57.0 nM 7.24 In vitro binding affinity against human peroxisome proliferator activated recept... 14505666
NON-PROTEIN TARGET IC50 = 57.0 nM 7.24 Inhibition of Peroxisome proliferator activated receptor gamma binding 15828840
Peroxisome proliferator-activated receptor gamma IC50 = 57.0 nM 7.24 Displacement of radio-labeled full agonist from PPARgamma receptor 21482446
Peroxisome proliferator-activated receptor gamma Ki = 60.0 nM 7.22 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980

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
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor alpha 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor delta 2
14505666 10.1016/s0960-894x(03)00785-6 Peroxisome proliferator-activated receptor gamma 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 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