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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201314
CHEMBL1201314
Compound Name VALGANCICLOVIR
ChEMBL Synonyms VALCYTE | RS-079070-194 | VALGANCICLOVIR HYDROCHLORIDE | VALGANCICLOVIR | RO107-9070/194
Max Phase 4 (Approved)
Trade Names VALGANCICLOVIR HYDROCHLORIDE | VALCYTE
Molecular Formula C14H22N6O5

Additional synonyms for CHEMBL1201314 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2C(=O)NC(=Nc12)N
Standard InChI InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5- ...
Download InChI
Standard InChI Key WPVFJKSGQUFQAP-GKAPJAKFSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201314

Molecule Features

CHEMBL1201314 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Kidney DiseasesD007674EFO:0003086kidney disease1ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials
Castleman DiseaseD005871EFO:1001332Giant Lymph Node Hyperplasia2ClinicalTrials
Cytomegalovirus InfectionsD003586EFO:0001062cytomegalovirus infection3ClinicalTrials
Idiopathic Pulmonary FibrosisD054990EFO:0000768idiopathic pulmonary fibrosis1ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
Fatigue Syndrome, ChronicD015673EFO:0004540chronic fatigue syndrome1ClinicalTrials
Hearing Loss, SensorineuralD006319EFO:1001176sensorineural hearing loss3ClinicalTrials
Nasopharyngeal NeoplasmsD009303EFO:0004252nasopharyngeal neoplasm1ClinicalTrials
Virus DiseasesD014777EFO:0000763viral disease4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov VALGANCICLOVIR
The Cochrane Collaboration VALGANCICLOVIR

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 CHEMBL1201314. 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 CHEMBL1201314. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors
J05AB14 - valganciclovir

ChemSpider ChemSpider:WPVFJKSGQUFQAP-GKAPJAKFSA-N
DailyMed valganciclovir hydrochloride
Wikipedia Valganciclovir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201314



ACToR 175865-60-8
Brenda 208586 208587 72233
ChEBI 63635
DrugBank DB01610
DrugCentral 2801
eMolecules 30151966
EPA CompTox Dashboard DTXSID8048288
Guide to Pharmacology 4716
Human Metabolome Database HMDB0015548
IBM Patent System 24ED5F915383C28382D3445AB1D7F0CC
MolPort MolPort-003-850-824
Nikkaji J1.170.632K
PharmGKB PA10227
PubChem 64147
PubChem: Thomson Pharma 16867892 14852136 16292870 14852135 15916891
SureChEMBL SCHEMBL28996

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