CHEMBL228057


ID: CHEMBL228057
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C15H22N2O18P2
Molecular Weight: 580.29
Molecule Type: Small molecule
Synonyms and Trade Names:
Uridine-5'-Diphosphoglucuronic Acid
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL228057
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Parent:

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Alternative Forms:

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1
1 out of 1
Compounds similar to CHEMBL228057
Compounds with at least 85% similarity.



Similarity: 100.00
1

Similarity: 100.00
2

Similarity: 98.33
3
1 - 3 out of 3
Showing data from CHEMBL228057 and its 1 alternative forms.
Bioactivity Summary
Growth Rate %Inhib (... %Max (Mean) Delta TM
Total
54
Growth Rate
%Inhib (Mean)
%Max (Mean)
Delta TM
EC50
Activity
Showing data from CHEMBL228057 and its 1 alternative forms.
Assay Summary
F - Func... B - Binding T - Toxi...
Total
29
F - Functional
B - Binding
T - Toxicity
Showing data from CHEMBL228057 and its 1 alternative forms.
Target Summary
Membrane... Enzyme Epigenet... N/A
Total
28
Membrane receptor
Enzyme
Epigenetic regulator
N/A
0.17 0.33 0.5 0.67 0.83 1 2007 2008 2009 Year→
Total
2
Journal:
J Med Chem
Bioorg Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL228057. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL228057 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 reductaseinactiveinactiveboth6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyboth7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyactive6
Molecular Weight:
580.29
Molecular Weight (Monoisotopic):
580.0343
AlogP:
-4.70
#Rotatable Bonds:
9
Polar Surface Area:
314.06
Molecular Species:
ACID
HBA:
16
HBD:
9
#RO5 Violations:
3
HBA (Lipinski):
20
HBD (Lipinski):
9
#RO5 Violations (Lipinski):
3
CX Acidic pKa:
1.72
CX Basic pKa:
--
CX LogP:
-4.68
CX LogD:
-12.85
Aromatic Rings:
1
Heavy Atoms:
37
QED Weighted:
0.12
Np Likeness Score:
1.43
Alert SetPriorityAlerts
Glaxo8
Alert ID: 79224873 Alert Name: I15 Di and Triphosphates
1
1 out of 1
BMS7
Alert ID: 81096766 Alert Name: gte_2_free_phos
1
1 out of 1
Dundee4
Alert ID: 80641736 Alert Name: phosphor
1
1 out of 1
MLSMR3
Alert ID: 83477750 Alert Name: Phosphoric acid
1
Alert ID: 83492697 Alert Name: Phosphoric ester
2
Alert ID: 83507401 Alert Name: di/triphosphate
3
1 - 3 out of 3
UniChem Connectivity Layer Cross References for CHEMBL228057

Columns Legend:

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


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
MatchIdentical ComponentSIP
CHEMBL1162071
CHEMBL228057
DB03041
UGA
UGB
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