VALINE


ID: CHEMBL43068
Name: VALINE
Max Phase:
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:
Alternative forms of compound CHEMBL43068
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Parent:

VALINE
Showing 1-1 out of 1 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
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.



Similarity: 100.00
1

Similarity: 100.00
2
1 - 2 out of 2
Bioactivity Summary
Activity MIC Inhibition
Total
57
Activity
MIC
Inhibition
Drug uptake
EC50
IC50
Log 1/T
LogP
Ratio
krel
max activation
Assay Summary
F - Func... B - Binding P - Phys... A - ADME U - Unas...
Total
57
F - Functional
B - Binding
P - Physicochemical
A - ADME
U - Unassigned
Target Summary
N/A Transporter
Total
26
N/A
Transporter
Enzyme
Epigenetic regulator
Histogram Settings


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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
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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