VALINE
ID: CHEMBL43068
Name: VALINE
Max Phase:
Phase 2
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Molecular Formula: C5H11NO2
Molecular Weight: 117.15
Molecule Type: Small molecule
Synonyms and Trade Names:
L-VALINE
NSC-76038
VALINA
VALINE
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL43068
5
Showing 1-1
out of 1 records
# | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|---|---|---|---|---|---|
1. |
Renal Insufficiency, Chronic
|
chronic kidney disease
| 0.5 |
Showing 1-1
out of 1 records
Compounds similar to CHEMBL43068
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Bioactivity Summary
Total
57
Activity
MIC
Inhibition
Drug uptake
EC50
IC50
Log 1/T
LogP
Ratio
krel
max activation
Assay Summary
Total
57
F - Functional
B - Binding
P - Physicochemical
A - ADME
U - Unassigned
The table below displays ChEMBL targets which are predicted to interact with VALINE (CHEMBL43068). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not VALINE (CHEMBL43068) 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 | inactive | inactive | both | 6 |
CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
117.15
Molecular Weight (Monoisotopic):
117.0790
AlogP:
0.05
#Rotatable Bonds:
2
Polar Surface Area:
63.32
Molecular Species:
ZWITTERION
HBA:
2
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
2.72
CX Basic pKa:
9.60
CX LogP:
-1.95
CX LogD:
-1.96
Aromatic Rings:
0
Heavy Atoms:
8
QED Weighted:
0.54
Np Likeness Score:
0.83
UniChem Connectivity Layer Cross References for
CHEMBL43068
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