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Compound Detail

CHEMBL145941

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O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145941
Phase Preclinical
Structure Type MOL
InChI Key WNRROSMWZRSPJW-NDEPHWFRSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

548.1
MW (Da)
6.73
ALogP
6
HBA
2
HBD
84.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26ClNO5S
MW 548.06
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.59

Activity Summary

Ki 3 meas. best 7.94
EC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.94 7.32 11.5 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.72 6.42 190.6 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 5.85 5.85 1412.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 11.48 nM 7.94 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 190.55 nM 6.72 Compound was tested functionally in vitro for inducing 50% of the maximum alkali... 9836621
Peroxisome proliferator-activated receptor gamma Ki = 199.53 nM 6.7 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 758.58 nM 6.12 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 1412.54 nM 5.85 Compound was tested in vitro for inhibiting the 50% binding of Peroxisome prolif... 9836621

Literature References

PubMed DOI Target Context # Activities
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor gamma 4
9836621 10.1021/jm980413z Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine