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Compound Detail

CHEMBL107789

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CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107789
Phase Preclinical
Structure Type MOL
InChI Key YSFRXMSOTXOZQZ-HNNXBMFYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.30
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.68
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 C21H22F3NO4
MW 409.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

EC50 11 meas. best 7.22
IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.22 6.7175 60.0 8
Peroxisome proliferator-activated receptor alpha
CHEMBL2129
 EC50 5.28 5.28 5200.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.85 4.85 14000.0 1
Gamma-secretase
CHEMBL2094135
 IC50 4.62 4.62 24000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 60.0 nM 7.22 In vitro effective concentration for agonist activity on human Peroxisome prolif... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 60.0 nM 7.22 Compound was tested for half maximum transactivation activity of human peroxisom... 11814790
Peroxisome proliferator-activated receptor alpha EC50 = 60.0 nM 7.22 Agonist activity at human PPARalpha 22260081
Peroxisome proliferator-activated receptor alpha EC50 = 80.3 nM 7.09 Transcriptional activation activity on human Peroxisome proliferator activated r... 12951082
Peroxisome proliferator-activated receptor alpha EC50 = 160.0 nM 6.8 In vitro effective concentration for agonist activity on dog Peroxisome prolifer... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 309.0 nM 6.51 Transcriptional activation activity on human T279M-mutant Peroxisome proliferato... 12951082
Peroxisome proliferator-activated receptor alpha EC50 = 740.0 nM 6.13 Binding affinity of compound to human peroxisome proliferator-activated receptor... 11814790
Peroxisome proliferator-activated receptor alpha EC50 = 2820.0 nM 5.55 Transcriptional activation activity on human I272F-mutant Peroxisome proliferato... 12951082
Peroxisome proliferator-activated receptor alpha EC50 = 5200.0 nM 5.28 In vitro effective concentration for agonist activity on rat Peroxisome prolifer... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 5200.0 nM 5.28 Agonist activity at rat PPARalpha 22260081
Peroxisome proliferator-activated receptor gamma EC50 = 14000.0 nM 4.85 Compound was tested for half maximum transactivation activity of human peroxisom... 11814790
Gamma-secretase IC50 = 24000.0 nM 4.62 Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE asse... 20650635
Peroxisome proliferator-activated receptor gamma IC50 = 44000.0 nM 4.36 Binding affinity of compound to human peroxisome proliferator-activated receptor... 11814790

Literature References

PubMed DOI Target Context # Activities
12904063 10.1021/jm0205144 Rattus norvegicus 24
12951082 10.1016/s0960-894x(03)00715-7 Peroxisome proliferator-activated receptor alpha 5
20650635 10.1016/j.bmcl.2010.06.131 Gamma-secretase 4
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor alpha 3
11814790 10.1016/s0960-894x(01)00732-6 Peroxisome proliferator-activated receptor alpha 2
11814790 10.1016/s0960-894x(01)00732-6 Peroxisome proliferator-activated receptor gamma 2
22260081 10.1021/jm101360s Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine