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Compound Detail

CHEMBL106666

GW7845
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COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106666
Name GW7845
Phase Preclinical
Structure Type MOL
InChI Key KEGOAFNIGUBYHZ-SANMLTNESA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
5.17
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O6
MW 500.55
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.81

Activity Summary

EC50 10 meas. best 9.21
Ki 4 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 9.21 9.1683 0.6 6
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 8.92 8.92 1.2 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.43 8.43 3.7 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 5.96 5.96 1100.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 5.92 5.92 1200.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.46 5.46 3467.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 0.6166 nM 9.21 -log concentration required to induce 50% maximum lipogenic activity against Per... 9836622
Peroxisome proliferator-activated receptor gamma EC50 = 0.631 nM 9.2 Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay 17533125
Peroxisome proliferator-activated receptor gamma EC50 = 0.7079 nM 9.15 in vitro agonist activity against peroxisome proliferator activated receptor-gam... 9836622
Peroxisome proliferator-activated receptor gamma EC50 = 0.71 nM 9.15 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor gamma EC50 = 0.71 nM 9.15 Agonist activity for Human PPAR gamma receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor gamma EC50 = 0.7079 nM 9.15 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 1.2 nM 8.92 Agonist activity for murine PPAR gamma receptor in transcriptional activation as... 10691680
Peroxisome proliferator-activated receptor gamma Ki = 3.715 nM 8.43 Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-... 9836622
Peroxisome proliferator-activated receptor gamma Ki = 3.7 nM 8.43 Binding affinity to human Peroxisome proliferator activated receptor gamma using... 11720854
Peroxisome proliferator-activated receptor alpha Ki = 1100.0 nM 5.96 Binding affinity to human Peroxisome proliferator activated receptor alpha using... 11720854
Peroxisome proliferator-activated receptor delta Ki = 1200.0 nM 5.92 Binding affinity to bind to human Peroxisome proliferator activated receptor del... 11720854
Peroxisome proliferator-activated receptor alpha EC50 = 3500.0 nM 5.46 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor alpha EC50 = 3500.0 nM 5.46 Agonist activity for Human PPAR alpha receptor in transcriptional activation ass... 10691680
Peroxisome proliferator-activated receptor alpha EC50 = 3467.37 nM 5.46 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -

Literature References

PubMed DOI Target Context # Activities
9836622 10.1021/jm980414r Rattus norvegicus 4
9836622 10.1021/jm980414r Peroxisome proliferator-activated receptor gamma 3
17533125 10.1016/j.bmcl.2007.04.111 Peroxisome proliferator-activated receptor gamma 3
9836622 10.1021/jm980414r No relevant target 2
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
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor alpha 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor gamma 2
10691680 10.1021/jm990554g Peroxisome proliferator-activated receptor delta 2
22260081 10.1021/jm101360s Unchecked 2
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor delta 1
- 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