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Compound Detail

CHEMBL455157

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Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455157
Phase Preclinical
Structure Type MOL
InChI Key ICQSHZWOSZQXQP-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.69
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O4
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

EC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.4 8.4 4.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.1 8.1 8.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL2459
 EC50 7.8 7.8 16.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.55 6.55 280.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.31 5.31 4850.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 4.0 nM 8.4 Agonist activity at human PPARalpha receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor gamma EC50 = 8.0 nM 8.1 Agonist activity at human PPARgamma receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor gamma EC50 = 16.0 nM 7.8 Agonist activity at mouse PPARgamma receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor alpha EC50 = 280.0 nM 6.55 Agonist activity at mouse PPARalpha receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor delta EC50 = 4850.0 nM 5.31 Agonist activity at human PPARdelta receptor by cell based transient transfectio... 18947994
Peroxisome proliferator-activated receptor delta EC50 = 7100.0 nM 5.15 Agonist activity at mouse PPARdelta receptor by cell based transient transfectio... 18947994

Literature References

PubMed DOI Target Context # Activities
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor alpha 2
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor delta 2
18947994 10.1016/j.bmcl.2008.09.094 Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine