TUROFEXORATE ISOPROPYL
ID: CHEMBL454138
Name: TUROFEXORATE ISOPROPYL
Max Phase:
Phase 2
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Molecular Formula: C25H24F2N2O3
Molecular Weight: 438.47
Molecule Type: Small molecule
Synonyms and Trade Names:
FXR-450
TUROFEXORATE D'ISOPROPYLE
turofexorate isopropyl
TUROFEXORATE ISOPROPYL
TUROFEXORATO DE ISOPROPILO
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL454138
5
Showing 1-1
out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Bile acid receptor FXR agonist
|
AGONIST
|
Bile acid receptor FXR
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-1
out of 1 records
Bioactivity Summary
Total
169
Activity
Growth Rate
Inhibition
Delta TM
Potency
EC50
IC50
Efficacy
T1/2
AUC
Cmax
Drug uptake
Tmax
CL
F
LBF
Vdss
solubility
Assay Summary
Total
145
F - Functional
A - ADME
B - Binding
T - Toxicity
P - Physicochemical
Target Summary
Total
43
Transcription factor
N/A
Enzyme
Epigenetic regulator
Ion channel
Histogram Settings
Total
12
Journal:
N/A
Bioorg Med Chem Lett
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with TUROFEXORATE ISOPROPYL (CHEMBL454138). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TUROFEXORATE ISOPROPYL (CHEMBL454138) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
438.47
Molecular Weight (Monoisotopic):
438.1755
AlogP:
5.17
#Rotatable Bonds:
3
Polar Surface Area:
62.40
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
1
HBA (Lipinski):
5
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
13.58
CX Basic pKa:
--
CX LogP:
5.11
CX LogD:
5.11
Aromatic Rings:
3
Heavy Atoms:
32
QED Weighted:
0.57
Np Likeness Score:
-0.60
UniChem Connectivity Layer Cross References for
CHEMBL454138
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL454138 | ||||
| DB12719 | ||||
| 33Y | ||||
| 123055418 | ||||
| 177681 |
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