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Compound Detail

CHEMBL358379

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Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358379
Phase Preclinical
Structure Type MOL
InChI Key LGUXIPVCUYLVPH-HKBQPEDESA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
7.08
ALogP
6
HBA
2
HBD
88.5
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 C34H30N2O4S
MW 562.69
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.75

Activity Summary

EC50 5 meas. best 10.0
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 10.0 9.5567 0.1 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.96 8.96 1.1 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.9 6.9 125.9 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.98 5.98 1047.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.1 nM 10.0 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate ... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 0.1 nM 10.0 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma Ki = 1.096 nM 8.96 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated recep... 9836621
Peroxisome proliferator-activated receptor gamma EC50 = 2.138 nM 8.67 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836621
Peroxisome proliferator-activated receptor alpha Ki = 125.89 nM 6.9 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activa... 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 1047.13 nM 5.98 In vitro transactivation of Peroxisome proliferator activated receptor alpha. 9836621
Peroxisome proliferator-activated receptor alpha EC50 = 1047.13 nM 5.98 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

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
9836621 10.1021/jm980413z ADMET 2
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor gamma 1
- 10.1007/s00044-011-9818-7 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine