CHEMBL1738843


ID: CHEMBL1738843
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C6H7N5
Molecular Weight: 149.16
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1738843
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Parent:

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Bioactivity Summary
Activity
Total
3
Activity
Assay Summary
B - Binding
Total
3
B - Binding
Target Summary
Unclassi... Enzyme
Total
3
Unclassified protein
Enzyme
0.17 0.33 0.5 0.67 0.83 1 2022 2023 Year→
Total
2
Journal:
ACS Med Chem Lett
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1738843. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1738843 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-1emptyinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyinactive6
Molecular Weight:
149.16
Molecular Weight (Monoisotopic):
149.0701
AlogP:
0.39
#Rotatable Bonds:
1
Polar Surface Area:
66.49
Molecular Species:
NEUTRAL
HBA:
4
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.87
CX Basic pKa:
4.11
CX LogP:
-0.23
CX LogD:
-0.23
Aromatic Rings:
2
Heavy Atoms:
11
QED Weighted:
0.62
Np Likeness Score:
-0.63
UniChem Connectivity Layer Cross References for CHEMBL1738843

Columns Legend:

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


ChEMBL
PDBe (Protein Data Bank Europe)
KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand
ChEBI (Chemical Entities of Biological Interest).
ZINC
MatchIdentical ComponentSIP
CHEMBL1738843
N6M
C08434
28871
ZINC000000391197
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