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Compound Detail

CHEMBL477095

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Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477095
Phase Preclinical
Structure Type MOL
InChI Key QPJVYLQOALFBLJ-DEOSSOPVSA-N
3
Targets
9
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
5.50
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O3
MW 414.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

EC50 5 meas. best 6.99
IC50 4 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 6.99 6.99 102.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.85 6.85 140.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.73 6.73 185.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.21 6.21 623.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.04 6.04 912.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 8650.0 ng.hr.mL-1 Rattus norvegicus
CL 5.3 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 8.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma EC50 = 102.0 nM 6.99 Agonist activity at mouse PPARgamma by chimeric transactivation assay 18394907
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactiva... 18394907
Peroxisome proliferator-activated receptor gamma EC50 = 140.0 nM 6.85 Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactiva... 19783444
Peroxisome proliferator-activated receptor gamma IC50 = 185.0 nM 6.73 Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity... 18394907
Peroxisome proliferator-activated receptor gamma IC50 = 185.0 nM 6.73 Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escheric... 19783444
Peroxisome proliferator-activated receptor alpha EC50 = 623.0 nM 6.21 Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactiva... 18394907
Peroxisome proliferator-activated receptor alpha EC50 = 623.0 nM 6.21 Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactiva... 19783444
Peroxisome proliferator-activated receptor alpha IC50 = 912.0 nM 6.04 Displacement of [3H2]nTZD4 from human PPARalpha by scintillation proximity assay 18394907
Peroxisome proliferator-activated receptor alpha IC50 = 912.0 nM 6.04 Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escheric... 19783444

Literature References

PubMed DOI Target Context # Activities
18394907 10.1016/j.bmc.2008.03.043 Rattus norvegicus 11
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor gamma 4
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor alpha 4
19783444 10.1016/j.bmc.2009.09.001 Peroxisome proliferator-activated receptor gamma 3
19783444 10.1016/j.bmc.2009.09.001 Peroxisome proliferator-activated receptor alpha 3
18394907 10.1016/j.bmc.2008.03.043 Unchecked 2
18394907 10.1016/j.bmc.2008.03.043 Mus musculus 2
18394907 10.1016/j.bmc.2008.03.043 Peroxisome proliferator-activated receptor delta 1
19783444 10.1016/j.bmc.2009.09.001 Unchecked 1

Data from ChEMBL 36 via Core Engine