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Compound Detail

CHEMBL321634

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CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321634
Phase Preclinical
Structure Type MOL
InChI Key RDGUFKZGMLPVHL-QFIPXVFZSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.27
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4
MW 408.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

EC50 4 meas. best 6.62
Ki 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.28 7.28 52.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.14 7.14 72.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.62 6.62 239.9 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.08 6.08 830.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 52.0 nM 7.28 Binding affinity to human Peroxisome proliferator activated receptor gamma using... 11720854
Peroxisome proliferator-activated receptor alpha Ki = 72.0 nM 7.14 Binding affinity to human Peroxisome proliferator activated receptor alpha using... 11720854
Peroxisome proliferator-activated receptor gamma EC50 = 240.0 nM 6.62 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor gamma EC50 = 239.88 nM 6.62 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 830.0 nM 6.08 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor alpha EC50 = 831.76 nM 6.08 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

Literature References

PubMed DOI Target Context # Activities
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor alpha 2
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor gamma 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