PHENYLACETALDEHYDE


ID: CHEMBL1233464
Name: PHENYLACETALDEHYDE
Max Phase:
Preclinical Learn more
Molecular Formula: C8H8O
Molecular Weight: 120.15
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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PHENYLACETALDEHYDE
Bioactivity Summary
Activity EC100 EC50
Total
3
Activity
EC100
EC50
Assay Summary
F - Func... B - Binding
Total
3
F - Functional
B - Binding
Target Summary
N/A Transporter
Total
2
N/A
Transporter
Histogram Settings


0.17 0.33 0.5 0.67 0.83 1 2013 2014 2015 2016 2017 2018 2019 Year→
Total
2
Journal:
J Agric Food Chem
Bioorg Med Chem

The table below displays ChEMBL targets which are predicted to interact with PHENYLACETALDEHYDE (CHEMBL1233464). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not PHENYLACETALDEHYDE (CHEMBL1233464) 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-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
120.15
Molecular Weight (Monoisotopic):
120.0575
AlogP:
1.43
#Rotatable Bonds:
2
Polar Surface Area:
17.07
Molecular Species:
NEUTRAL
HBA:
1
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
1
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
1.45
CX LogD:
1.45
Aromatic Rings:
1
Heavy Atoms:
9
QED Weighted:
0.54
Np Likeness Score:
0.80
Alert SetPriorityAlerts
BMS7
Alert ID: 80972554 Alert Name: aldehyde
1
1 out of 1
Dundee4
Alert ID: 79307570 Alert Name: aldehyde
1
1 out of 1
MLSMR3
Alert ID: 81479243 Alert Name: aldehyde
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL1233464

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand
ChEBI (Chemical Entities of Biological Interest).
MatchIdentical ComponentSIP
CHEMBL1233464
DB02178
HY1
C00601
16424
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