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Compound Detail

CHEMBL300629

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CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300629
Phase Preclinical
Structure Type MOL
InChI Key LOLZZGVVIXBCSY-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
4
PK Parameters
9
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 -0.36

Activity Summary

EC50 3 meas. best 7.85
IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 7.85 6.9633 14.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.75 6.75 180.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6590.6 ng.hr.mL-1 Rattus norvegicus
CL 2.3 mL.min-1.kg-1 Rattus norvegicus
F 89.0 % Rattus norvegicus
T1/2 2.3 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 = 14.0 nM 7.85 Transactivation activity at Homo sapiens (human) PPARgamma -
Peroxisome proliferator-activated receptor gamma IC50 = 180.0 nM 6.75 In vitro binding affinity against human peroxisome proliferator activated recept... 12873517
Peroxisome proliferator-activated receptor gamma IC50 = 180.0 nM 6.75 In vitro binding affinity against human PPAR gamma (peroxisome proliferator-acti... 12729668
Peroxisome proliferator-activated receptor gamma EC50 = 300.0 nM 6.52 In vitro transactivation of human peroxisome proliferator activated receptor gam... 12873517
Peroxisome proliferator-activated receptor gamma EC50 = 300.0 nM 6.52 In vitro transcriptional activation in COS cells expressing human PPAR gamma-Gal... 12729668
Peroxisome proliferator-activated receptor alpha IC50 = 50000.0 nM 4.3 In vitro binding affinity against human PPAR alpha (peroxisome proliferator-acti... 12729668

Literature References

PubMed DOI Target Context # Activities
12729668 10.1016/s0960-894x(03)00257-9 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
12729668 10.1016/s0960-894x(03)00257-9 Peroxisome proliferator-activated receptor alpha 2
12729668 10.1016/s0960-894x(03)00257-9 Peroxisome proliferator-activated receptor delta 2
12729668 10.1016/s0960-894x(03)00257-9 Peroxisome proliferator-activated receptor gamma 2
12729668 10.1016/s0960-894x(03)00257-9 Unchecked 2
- 10.1007/s00044-010-9428-9 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine