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Compound Detail

CHEMBL552240

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CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552240
Phase Preclinical
Structure Type MOL
InChI Key QTNLJMSTDKBAOB-XMMPIXPASA-N
10
Targets
12
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

545.9
MW (Da)
7.02
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23ClF3NO5
MW 545.94
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.93

Activity Summary

IC50 7 meas. best 8.05
EC50 5 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.34 9.34 0.5 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2847
 EC50 9.26 9.26 0.6 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.7 8.7 2.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 8.05 8.05 9.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.92 6.92 120.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.64 6.64 230.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.58 5.58 2624.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.16 5.16 7000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.0 5.0 10000.0 1
Cytochrome P450 4X1
CHEMBL6048
 IC50 4.62 4.62 24000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.4 4.4 40000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.04 4.04 91000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 818.91 ng.hr.mL-1 Rattus norvegicus
AUC 5241.02 ng.hr.mL-1 Mus musculus
AUC 3494.02 ng.hr.mL-1 Mus musculus
AUC 1037.29 ng.hr.mL-1 Mus musculus
AUC 1474.04 ng.hr.mL-1 Mus musculus
AUC 4476.71 ng.hr.mL-1 Mus musculus
AUC 70.97 ng.hr.mL-1 Mesocricetus auratus
AUC 300.27 ng.hr.mL-1 Mesocricetus auratus
AUC 1151.93 ng.hr.mL-1 Mesocricetus auratus
AUC 2953.54 ng.hr.mL-1 Canis lupus familiaris
AUC 11683.12 ng.hr.mL-1 Canis lupus familiaris
AUC 21837.6 ng.hr.mL-1 Rattus norvegicus
Cmax 9600.0 nM Mus musculus
Cmax 5400.0 nM Mus musculus
Cmax 1500.0 nM Mus musculus
Cmax 20.0 nM Mesocricetus auratus
Cmax 70.0 nM Mesocricetus auratus
Cmax 600.0 nM Mesocricetus auratus
Cmax 1030.0 nM Canis lupus familiaris
Cmax 18580.0 nM Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.46 nM 9.34 Agonist activity at hamster PPARalpha receptor 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 0.55 nM 9.26 Agonist activity at dog PPARalpha receptor 19530681
Peroxisome proliferator-activated receptor gamma EC50 = 2.0 nM 8.7 Agonist activity at human PPARgamma receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor gamma IC50 = 9.0 nM 8.05 Inhibition of human PPARgamma receptor by scintillation proximity assay 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 120.0 nM 6.92 Agonist activity at mouse PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor alpha EC50 = 230.0 nM 6.64 Agonist activity at human PPARalpha receptor expressed in african green monkey C... 19530681
Peroxisome proliferator-activated receptor alpha IC50 = 2624.0 nM 5.58 Inhibition of human PPARalpha receptor by scintillation proximity assay 19530681
Cytochrome P450 2D6 IC50 = 7000.0 nM 5.16 Inhibition of CYP2D6 19530681
Cytochrome P450 2C9 IC50 = 10000.0 nM 5.0 Inhibition of CYP2C9 19530681
Cytochrome P450 4X1 IC50 = 24000.0 nM 4.62 Inhibition of CYP4A4 19530681
Cytochrome P450 1A2 IC50 = 40000.0 nM 4.4 Inhibition of CYP1A2 19530681
Cytochrome P450 2C19 IC50 = 91000.0 nM 4.04 Inhibition of CYP2C19 19530681

Literature References

PubMed DOI Target Context # Activities
19530681 10.1021/jm900367w Rattus norvegicus 27
19530681 10.1021/jm900367w Mus musculus 22
19530681 10.1021/jm900367w Syrian golden hamster 12
19530681 10.1021/jm900367w Canis familiaris 6
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor alpha 4
19530681 10.1021/jm900367w Peroxisome proliferator-activated receptor gamma 3
19530681 10.1021/jm900367w Oxysterols receptor LXR-alpha 2
19530681 10.1021/jm900367w Oxysterols receptor LXR-beta 2
19530681 10.1021/jm900367w Retinoic acid receptor RXR-alpha 2
19530681 10.1021/jm900367w Nuclear receptor subfamily 1 group I member 2 2
19530681 10.1021/jm900367w Glucocorticoid receptor 2
19530681 10.1021/jm900367w Estrogen receptor 2
19530681 10.1021/jm900367w Estrogen receptor beta 2
19530681 10.1021/jm900367w Thyroid hormone receptor alpha 2
19530681 10.1021/jm900367w Thyroid hormone receptor beta 2
19530681 10.1021/jm900367w Unchecked 1
19530681 10.1021/jm900367w Cytochrome P450 2C19 1
19530681 10.1021/jm900367w Cytochrome P450 4X1 1
19530681 10.1021/jm900367w Cytochrome P450 1A2 1
19530681 10.1021/jm900367w Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine