Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL147095

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147095
Phase Preclinical
Structure Type MOL
InChI Key GJMBGBJEWHGMAR-LJAQVGFWSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
6.98
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N2O5S
MW 566.68
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.02

Activity Summary

EC50 3 meas. best 9.61
Ki 2 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.61 9.18 0.2 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 9.07 9.07 0.9 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.34 7.34 45.7 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.24 6.24 575.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.2455 nM 9.61 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma Ki = 0.8511 nM 9.07 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 1.778 nM 8.75 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 45.71 nM 7.34 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 575.44 nM 6.24 In vitro transactivation of Peroxisome proliferator activated receptor alpha. 9836621

Literature References

PubMed DOI Target Context # Activities
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor gamma 3
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine