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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200454
CHEMBL1200454
Compound Name VALGANCICLOVIR HYDROCHLORIDE
ChEMBL Synonyms VALGANCICLOVIR HYDROCHLORIDE | RS-079070-194 | VALCYTE | RO107-9070/194
Max Phase 4 (Approved)
Trade Names VALCYTE | VALGANCICLOVIR HYDROCHLORIDE
Molecular Formula C14H23ClN6O5

Additional synonyms for CHEMBL1200454 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)N=C(N)Nc12
Standard InChI InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-2 ...
Download InChI
Standard InChI Key ZORWARFPXPVJLW-MTFPJWTKSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200454

Molecule Features

CHEMBL1200454 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Human herpesvirus 1 DNA polymerase inhibitor Human herpesvirus 1 DNA polymerase DailyMed

Clinical Data

ClinicalTrials.gov VALGANCICLOVIR HYDROCHLORIDE
The Cochrane Collaboration VALGANCICLOVIR HYDROCHLORIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200454. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.906
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.863
CHEMBL1910 Adenosine deaminase Homo sapiens 0.841
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.669
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.628
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.584
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.456
CHEMBL4188 Rhodesain Trypanosoma brucei rhodesiense 0.359



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 1.000
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL3559681 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Staphylococcus aureus 0.998
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 0.994
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.990
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.980
CHEMBL2793 Casein kinase I alpha Homo sapiens 0.979
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.967
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.956
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.897
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.866
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.849
CHEMBL1910 Adenosine deaminase Homo sapiens 0.805
CHEMBL3106 Thymidine phosphorylase Homo sapiens 0.713
CHEMBL5524 Protein-arginine N-methyltransferase 1 Homo sapiens 0.608

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
354.4 354.1652 -1.44 8 171.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.32 7.73 -.77 -1.28 2 25 0.41

Structural Alerts

There are 4 structural alerts for CHEMBL1200454. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZORWARFPXPVJLW-MTFPJWTKSA-N
DailyMed valganciclovir hydrochloride
PubChem SID: 144206193

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200454



ACToR 175865-59-5
ChemicalBook CB0380410
eMolecules 2736035
EPA CompTox Dashboard DTXSID9046784
MolPort MolPort-028-751-165 MolPort-005-938-316
PubChem 45108264 110632
PubChem: Drugs of the Future 12015034
PubChem: Thomson Pharma 49837218 14780742
SureChEMBL SCHEMBL23225

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZORWARFPXPVJLW-MTFPJWTKSA-N spacer
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