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Compound Detail

CHEMBL454138

TUROFEXORATE ISOPROPYL
🧪 Phase II
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🧪 Phase II
CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454138
Name TUROFEXORATE ISOPROPYL
Phase Phase II
Structure Type MOL
InChI Key INASOKQDNHHMRE-UHFFFAOYSA-N

Known Names

FXR-450 Turofexorate d'isopropyle Turofexorate isopropyl Turofexorato de isopropilo WAY-362450 XL-335 XL335
7
Targets
13
Activities
2
Assay Types
12
PK Parameters
20
Publications
7
Known Names
1
Mechanisms

Molecular Properties

438.5
MW (Da)
5.17
ALogP
3
HBA
1
HBD
62.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -fexor-; -fexorate
USAN Year 2008

Extended Properties

Molecular Formula C25H24F2N2O3
MW 438.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.60

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Bile acid receptor FXR agonist AGONIST Bile acid receptor ✓ ✓

Activity Summary

EC50 8 meas. best 8.4
IC50 5 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 8.4 7.5586 4.0 7
Bile acid receptor
CHEMBL5343
 EC50 6.82 6.82 152.0 1
Androgen receptor
CHEMBL1871
 IC50 5.0 5.0 10000.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.0 5.0 10000.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 5.0 5.0 10000.0 1
Estrogen receptor
CHEMBL206
 IC50 5.0 5.0 10000.0 1
Progesterone receptor
CHEMBL208
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8374.78 ng.hr.mL-1 Rattus norvegicus
AUC 3069.29 ng.hr.mL-1 Rattus norvegicus
CL 5.683 mL.min-1.kg-1 Rattus norvegicus
Cmax 30500.0 nM Rattus norvegicus
Cmax 500.0 nM Rattus norvegicus
F 37.6 % Rattus norvegicus
T1/2 40.1 hr Rattus norvegicus
T1/2 24.6 hr Rattus norvegicus
T1/2 0.3333 hr Homo sapiens
T1/2 0.225 hr Mus musculus
Tmax 0.02 hr Rattus norvegicus
Tmax 10.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 4.0 nM 8.4 Agonist activity at human FXR expressed in african green monkey CV1 cells co-exp... 19159286
Bile acid receptor EC50 = 15.0 nM 7.82 Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase a... 20095622
Bile acid receptor EC50 = 16.0 nM 7.8 Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in hum... 19683924
Bile acid receptor EC50 = 17.0 nM 7.77 Agonist activity at FXR expressed in african green monkey CV1 cells coexpressed ... 19159286
Bile acid receptor EC50 = 33.0 nM 7.48 Agonist activity at FXR expressed in african green monkey CV1 cells coexpressed ... 19159286
Bile acid receptor EC50 = 100.0 nM 7.0 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Bile acid receptor EC50 = 152.0 nM 6.82 Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase a... 20095622
Bile acid receptor EC50 = 230.0 nM 6.64 Agonist activity at FXR expressed in african green monkey CV1 cells coexpressed ... 19159286
Estrogen receptor IC50 = 10000.0 nM 5.0 Antagonist activity at gal-ERalpha expressed in african green monkey CV1 cells c... 19159286
Glucocorticoid receptor IC50 = 10000.0 nM 5.0 Antagonist activity at gal-GR expressed in african green monkey CV1 cells co-exp... 19159286
Androgen receptor IC50 = 10000.0 nM 5.0 Antagonist activity at gal-AR expressed in african green monkey CV1 cells co-exp... 19159286
Mineralocorticoid receptor IC50 = 10000.0 nM 5.0 Antagonist activity at gal-MR expressed in african green monkey CV1 cells co-exp... 19159286
Progesterone receptor IC50 = 10000.0 nM 5.0 Antagonist activity at gal-PR expressed in african green monkey CV1 cells co-exp... 19159286

Literature References

PubMed DOI Target Context # Activities
19159286 10.1021/jm8014124 Rattus norvegicus 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
19159286 10.1021/jm8014124 Mus musculus 8
- 10.6019/CHEMBL4689842 U2OS 7
19159286 10.1021/jm8014124 Bile acid receptor 6
19159286 10.1021/jm8014124 Estrogen receptor 4
20095622 10.1021/jm901650u Bile acid receptor 4
19159286 10.1021/jm8014124 Progesterone receptor 4
19159286 10.1021/jm8014124 Mineralocorticoid receptor 4
19159286 10.1021/jm8014124 Androgen receptor 4
19159286 10.1021/jm8014124 Glucocorticoid receptor 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
19159286 10.1021/jm8014124 Estrogen receptor beta 3
21269824 10.1016/j.bmcl.2010.12.123 Mus musculus 3
19159286 10.1021/jm8014124 Peroxisome proliferator-activated receptor gamma 3
21134747 10.1016/j.bmcl.2010.11.039 Mus musculus 3
19159286 10.1021/jm8014124 Peroxisome proliferator-activated receptor delta 3
19159286 10.1021/jm8014124 Peroxisome proliferator-activated receptor alpha 3
19159286 10.1021/jm8014124 Oxysterols receptor LXR-beta 2

Data from ChEMBL 36 via Core Engine