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Compound Detail

CHEMBL343210

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Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343210
Phase Preclinical
Structure Type MOL
InChI Key SHPPAHWNAZVTRS-LJAQVGFWSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
6.38
ALogP
8
HBA
2
HBD
114.5
PSA (Ų)
0.17
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 C32H29N3O5S
MW 567.67
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.00

Activity Summary

EC50 3 meas. best 8.82
Ki 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 9.05 9.05 0.9 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.82 8.325 1.5 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.75 6.75 177.8 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.74 5.74 1819.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 0.8913 nM 9.05 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 1.514 nM 8.82 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 14.79 nM 7.83 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 177.83 nM 6.75 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 1819.7 nM 5.74 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