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Compound Detail

CHEMBL423026

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CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423026
Phase Preclinical
Structure Type MOL
InChI Key ZZLLEVLMZDJINU-NDEPHWFRSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
5.68
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.20
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 C32H29N3O5
MW 535.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.75

Activity Summary

EC50 5 meas. best 8.58
Ki 2 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.83 8.83 1.5 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.58 8.5067 2.6 3
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 8.33 8.33 4.7 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.19 5.19 6456.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 1.479 nM 8.83 In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma... 9836620
Peroxisome proliferator-activated receptor gamma EC50 = 2.63 nM 8.58 Activation of peroxisome proliferator activated receptor gamma measured by induc... 9836620
Peroxisome proliferator-activated receptor gamma EC50 = 2.63 nM 8.58 Activation of peroxisome proliferator activated receptor gamma measured by induc... 9836620
Peroxisome proliferator-activated receptor gamma EC50 = 4.365 nM 8.36 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using l... 9836620
Peroxisome proliferator-activated receptor gamma EC50 = 4.677 nM 8.33 Compound was tested functionally in vitro for inducing 50% of the maximum alkali... 9836620
Peroxisome proliferator-activated receptor alpha EC50 = 6456.54 nM 5.19 Compound was tested functionally in vitro for inducing 50% of the maximum alkali... 9836620

Literature References

PubMed DOI Target Context # Activities
9836620 10.1021/jm9804127 Peroxisome proliferator-activated receptor gamma 6
9836620 10.1021/jm9804127 Mus musculus 4
9836620 10.1021/jm9804127 Peroxisome proliferator-activated receptor alpha 3
9836620 10.1021/jm9804127 Peroxisome proliferator-activated receptor delta 3
17482722 10.1016/j.ejmech.2007.03.004 Peroxisome proliferator-activated receptor gamma 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine