ISTRADEFYLLINE
ID: CHEMBL431770
Name: ISTRADEFYLLINE
Max Phase:
Approved
Learn more
First Approval: 2013
Molecular Formula: C20H24N4O4
Molecular Weight: 384.44
Molecule Type: Small molecule
Synonyms and Trade Names:
ISTRADEFILINA
ISTRADEFYLLINE
KW-6002
NOURIAST
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL431770
5
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| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Parkinson Disease
|
Parkinson disease
| 4 | |||
| 2. |
Liver Diseases
|
liver disease
| 1 | |||
| 3. |
Amyotrophic Lateral Sclerosis
|
amyotrophic lateral sclerosis
| 1 | |||
| 4. |
Substance-Related Disorders
|
drug dependence
| 1 |
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| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Adenosine A2a receptor antagonist
|
ANTAGONIST
|
Adenosine A2a receptor
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
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Compounds similar to CHEMBL431770
Compounds with at least 85% similarity.
1
1 out of 1
Bioactivity Summary
Total
196
Ki
AC50
Activity
IC50
Inhibition
FC
Ratio Ki
ED50
Ratio
CL
MED
Stability
T1/2
AUC/dose
Hit score
Kd
LogP
MRC
Papp
Selectivity
Other
Assay Summary
Total
190
B - Binding
F - Functional
A - ADME
P - Physicochemical
Target Summary
Total
63
Membrane receptor
Enzyme
N/A
Transcription factor
Ion channel
Transporter
Epigenetic regulator
Histogram Settings
|
Total
39
Journal:
J Med Chem
Bioorg Med Chem
N/A
Bioorg Med Chem Lett
Eur J Med Chem
Medchemcomm
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with ISTRADEFYLLINE (CHEMBL431770). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ISTRADEFYLLINE (CHEMBL431770) 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 | empty | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | 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 | empty | empty | inactive | 6 |
Molecular Weight:
384.44
Molecular Weight (Monoisotopic):
384.1798
AlogP:
2.12
#Rotatable Bonds:
6
Polar Surface Area:
80.28
Molecular Species:
NEUTRAL
HBA:
8
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
8
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
2.42
CX LogD:
2.42
Aromatic Rings:
3
Heavy Atoms:
28
QED Weighted:
0.65
Np Likeness Score:
-0.68
UniChem Connectivity Layer Cross References for
CHEMBL431770
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL431770 | ||||
| CHEMBL3188058 | ||||
| DB11757 | ||||
| JQ9 | ||||
| 5608 |
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