TOLRESTAT
ID: CHEMBL436
Name: TOLRESTAT
Max Phase:
First Approval: 1989
Molecular Formula: C16H14F3NO3S
Molecular Weight: 357.35
Molecule Type: Small molecule
Synonyms and Trade Names:
AY-27,773
AY-27773
TOLRESTAT
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 CHEMBL436
5
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| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Diabetes Mellitus
|
diabetes mellitus
| 4 |
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5
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| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Aldose reductase inhibitor
|
INHIBITOR
|
Aldose reductase
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
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| # | Warning Type | Warning Class | EFO ID for Warning Class | Description | EFO ID | EFO Term | Country/Year | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Withdrawn
|
hepatotoxicity
|
Hepatic necrosis
|
Hepatic necrosis
| Worldwide: 1996 |
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Bioactivity Summary
Total
258
IC50
Nuclear cataract
Inhibition
Activity
AC50
ED50
Ratio
ID50
Dose
Hepatotoxicity (acute)
Hepatotoxicity (moderate)
Ki
Potency
Reduction
Ac50
DILI positive/negative
DILI_Concern
DILI_severity_class
Hepatotoxicity
Hepatotoxicity (animal toxicity known)
Other
Target Summary
Total
49
Enzyme
Membrane receptor
N/A
Transporter
Transcription factor
Epigenetic regulator
Ion channel
Histogram Settings
|
Total
44
Journal:
J Med Chem
Bioorg Med Chem
N/A
Drug Metab Dispos
Eur J Med Chem
Drug Discov Today
Bioorg Med Chem Lett
Gastroenterol Clin Biol
Proc Natl Acad Sci U S A
J Nat Prod
PLoS Comput Biol
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with TOLRESTAT (CHEMBL436). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TOLRESTAT (CHEMBL436) 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 | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
357.35
Molecular Weight (Monoisotopic):
357.0646
AlogP:
3.56
#Rotatable Bonds:
4
Polar Surface Area:
49.77
Molecular Species:
ACID
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.95
CX Basic pKa:
--
CX LogP:
3.35
CX LogD:
0.16
Aromatic Rings:
2
Heavy Atoms:
24
QED Weighted:
0.85
Np Likeness Score:
-0.14
UniChem Connectivity Layer Cross References for
CHEMBL436
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1229884 | ||||
| CHEMBL5169585 | ||||
| 2BA | ||||
| V7E | ||||
| 71578 |
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