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Compound Detail

CHEMBL104850

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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104850
Phase Preclinical
Structure Type MOL
InChI Key OCWDFPOKWYMLGH-QHCPKHFHSA-N
3
Targets
20
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.94
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

EC50 11 meas. best 8.33
Ki 7 meas. best 8.16
IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.33 8.054 4.7 5
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.16 7.87 6.9 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.54 7.54 29.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 6.25 6.0267 560.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.17 5.676 684.0 5
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.16 6.16 697.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 5.6 5.6 2500.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 4.7 nM 8.33 Agonist activity at PPARgamma 18394907
Peroxisome proliferator-activated receptor gamma EC50 = 4.677 nM 8.33 Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... -
Peroxisome proliferator-activated receptor gamma EC50 = 4.7 nM 8.33 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor gamma Ki = 6.9 nM 8.16 Binding affinity to human Peroxisome proliferator activated receptor gamma using... 11720854
Peroxisome proliferator-activated receptor gamma Ki = 6.9 nM 8.16 Binding affinity at PPARgamma 18394907
Peroxisome proliferator-activated receptor gamma EC50 = 20.0 nM 7.7 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor gamma EC50 = 26.0 nM 7.58 Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactiva... 18394907
Peroxisome proliferator-activated receptor gamma IC50 = 29.0 nM 7.54 Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity... 18394907
Peroxisome proliferator-activated receptor gamma Ki = 51.0 nM 7.29 Binding affinity to human Peroxisome proliferator activated receptor gamma using... 11720854
Peroxisome proliferator-activated receptor alpha Ki = 560.0 nM 6.25 Binding affinity at PPARalpha 18394907
Peroxisome proliferator-activated receptor alpha Ki = 560.0 nM 6.25 Binding affinity to human Peroxisome proliferator activated receptor alpha using... 11720854
Peroxisome proliferator-activated receptor alpha EC50 = 684.0 nM 6.17 Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactiva... 18394907
Peroxisome proliferator-activated receptor alpha IC50 = 697.0 nM 6.16 Displacement of [3H2]nTZD4 from human PPARalpha by scintillation proximity assay 18394907
Peroxisome proliferator-activated receptor alpha EC50 = 1300.0 nM 5.89 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor delta Ki = 2500.0 nM 5.6 Binding affinity to bind to human Peroxisome proliferator activated receptor del... 11720854
Peroxisome proliferator-activated receptor alpha Ki = 2600.0 nM 5.58 Binding affinity to human Peroxisome proliferator activated receptor alpha using... 11720854
Peroxisome proliferator-activated receptor alpha EC50 = 3630.78 nM 5.44 Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... -
Peroxisome proliferator-activated receptor alpha EC50 = 3600.0 nM 5.44 Agonist activity at PPARalpha 18394907
Peroxisome proliferator-activated receptor alpha EC50 = 3600.0 nM 5.44 Maximal reporter activity against human Peroxisome proliferator activated recept... 11720854
Peroxisome proliferator-activated receptor delta EC50 = 3800.0 nM 5.42 Concentration that gave 50% of maximal reporter activity against human Peroxisom... 11720854

Literature References

PubMed DOI Target Context # Activities
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor gamma 5
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor alpha 5
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor alpha 4
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor gamma 4
11720854 10.1016/s0960-894x(01)00649-7 Rattus norvegicus 3
18394907 10.1016/j.bmc.2008.03.043 Rattus norvegicus 3
11720854 10.1016/s0960-894x(01)00649-7 Peroxisome proliferator-activated receptor delta 2
18394907 10.1016/j.bmc.2008.03.043 Unchecked 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