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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2079793
CHEMBL2079793
Compound Name PENCICLOVIR SODIUM
ChEMBL Synonyms DENAVIR | BRL-39123-D | PENCICLOVIR SODIUM
Max Phase 0
Trade Names
Molecular Formula C10H14N5NaO3

Additional synonyms for CHEMBL2079793 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].Nc1nc([O-])c2ncn(CCC(CO)CO)c2n1
Standard InChI InChI=1S/C10H15N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2- ...
Download InChI
Standard InChI Key NMQFQBOIHUIALG-UHFFFAOYSA-M

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2079793

Molecule Features

CHEMBL2079793 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Mechanism of Action

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

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2079793. 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
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 1.000
CHEMBL2864 6-O-methylguanine-DNA methyltransferase Homo sapiens 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.997
CHEMBL2966 Adenosine deaminase Bos taurus 0.996
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.995
CHEMBL1910 Adenosine deaminase Homo sapiens 0.994
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.992
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.959
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.872
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.870
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.870
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.461
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.410
CHEMBL4188 Rhodesain Trypanosoma brucei rhodesiense 0.300



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 1.000
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL2864 6-O-methylguanine-DNA methyltransferase Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL1910 Adenosine deaminase Homo sapiens 0.999
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 0.999
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.991
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.989
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.983
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.981
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.958
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 0.902
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.878
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.739
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.690
CHEMBL4188 Rhodesain Trypanosoma brucei rhodesiense 0.471
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.367

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
253.3 253.1175 -0.9 5 130.31 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.54 10.27 -2.48 -4.98 2 18 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL2079793. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NMQFQBOIHUIALG-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2079793



FDA SRS P06226385L
PubChem 76964038 70688952

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NMQFQBOIHUIALG-UHFFFAOYSA-M spacer
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