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Compound Detail

CHEMBL2237300

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Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237300
Phase Preclinical
Structure Type MOL
InChI Key WOYYRNVJEJJKGA-VWLOTQADSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.73
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO5
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.39

Activity Summary

EC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.0 9.0 1.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 9.0 9.0 1.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 1.0 nM 9.0 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 1.0 nM 9.0 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 1.0 nM 9.0 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor gamma EC50 = 1.0 nM 9.0 Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 1.0 nM 9.0 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -
Peroxisome proliferator-activated receptor alpha EC50 = 1.0 nM 9.0 Transactivation of GAL4-fused Homo sapiens (human) PPARalpha DNA binding domain ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor gamma 2
- 10.1007/s00044-012-0003-4 Peroxisome proliferator-activated receptor alpha 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
- 10.1007/s00044-012-0003-4 PPAR alpha/gamma 1

Data from ChEMBL 36 via Core Engine