Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004354 7
Target name Tax id
Human herpesvirus 1 DNA polymerase 9606.0
Purine-nucleoside phosphorylase 9606.0
Thymidine kinase 9606.0
cytosolic 9606.0
Thymidine kinase 9606.0
223.236
Chemical Representations
InChI InChI=1S/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)
InChI Key DVQJDXCYEPGOCF-UHFFFAOYSA-N
SMILES Nc1nc2c(ncn2CCCCO)c(=O)[nH]1
Molecular Formula C9H13N5O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.526 Computed by RDKit
Heavy Atom Count 16 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 109.820 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 1 DNA polymerase MP = 55.0 % Percentage of monophosphates (MP) formed in the first step of staggered assay compound was incubated with HSV-1 thymidine kinase for 4 hr CHEMBL1124020
Human herpesvirus 1 DNA polymerase MP = 0.0 % Percentage of monophosphates (MP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase DP = 10.0 % Percentage of diphosphates (DP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase TP = 17.0 % Percentage of triphosphates (TP) in the second step of staggered assay mixture from step 1 was incubated with GMP kinase and crude extract of HSV-1 infected HeLa cells over night CHEMBL1124020
Human herpesvirus 1 DNA polymerase Inhibition = 20.0 % Inhibition of DNA polymerase CHEMBL1124020
Unchecked Inhibition = 20.0 % Inhibition of DNA polymerase CHEMBL1124020
Oryctolagus cuniculus ED50 = 3.0 ug ml-1 Antiviral activity against HSV-1 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures) CHEMBL1124020
Oryctolagus cuniculus ED50 = 12.0 ug ml-1 Antiviral activity against HSV-2 cell line (concentration required to prevent viral cytopathic effect in half of primary rabbit kidney cell cultures) CHEMBL1124020
Human immunodeficiency virus 1 Inhibition % Antiviral activity against HIV-1 was determined; No inhibition CHEMBL1124905
Human herpesvirus 5 Inhibition % Antiviral activity against HCMV was determined; No inhibition CHEMBL1124905
Thymidine kinase, cytosolic Ki = 2060.0 nM Binding affinity towards HSV-1 thymidine kinase was determined CHEMBL1128343
Purine-nucleoside phosphorylase Ki = 77000.0 nM Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP) CHEMBL1127601
Purine-nucleoside phosphorylase Ratio > 3.0 Ratio of Ki values for guanine and related hypoxanthines in PNP inhibition assay CHEMBL1127601
Thymidine kinase IC50 = 60000.0 nM Inhibitory concentration against herpes simplex virus type 1 thymidine kinase CHEMBL1139534
Thymidine kinase IC50 = 160000.0 nM Inhibitory concentration against herpes simplex virus type 2 thymidine kinase CHEMBL1139534
Thymidine kinase IC50 = 177000.0 nM Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation CHEMBL1145504
Thymidine kinase Activity = 94.0 % Activity of Herpes B virus recombinant thymidine kinase at 100 uM CHEMBL1145504
Human herpesvirus 1 EC50 = 1500.0 nM Antiviral activity against herpes simplex virus 1 KOS infected in HEL cells assessed as reduction in virus-induced cytopathogenicity by microscopic analysis CHEMBL4368930
Human herpesvirus 2 EC50 = 2100.0 nM Antiviral activity against herpes simplex virus 2 G infected in HEL cells assessed as reduction in virus-induced cytopathogenicity by microscopic analysis CHEMBL4368930
Human herpesvirus 1 EC50 = 10000.0 nM Antiviral activity against thymidine kinase deficient and aciclovir resistant herpes simplex virus 1 KOS infected in HEL cells assessed as reduction in virus-induced cytopathogenicity by microscopic analysis CHEMBL4368930
HEL MCC > 100000.0 nM Cytotoxicity against HEL cells assessed as effect on cell morphology at 0.32 to 200 uM by microscopic analysis CHEMBL4368930
Human herpesvirus 3 EC50 = 76500.0 nM Antiviral activity against Varicella-zoster virus Oka harboring thymidine kinase infected in HEL cells assessed as reduction in virus plaque formation CHEMBL4368930
Human herpesvirus 3 EC50 > 100000.0 nM Antiviral activity against thymidine kinase deficient Varicella-zoster virus 07-1 infected in HEL cells assessed as reduction in virus plaque formation CHEMBL4368930
Human herpesvirus 5 EC50 > 100000.0 nM Antiviral activity against Human cytomegalovirus AD169 assessed as reduction in virus-induced cytopathogenicity by microscopic analysis CHEMBL4368930
Human herpesvirus 5 EC50 > 100000.0 nM Antiviral activity against Human cytomegalovirus Davis assessed as reduction in virus-induced cytopathogenicity by microscopic analysis CHEMBL4368930
TERT-RPE1 IC50 > 100000.0 nM Cytostatic activity against human hTERT-RPE1 cells CHEMBL4368930
CAPAN-1 IC50 = 72700.0 nM Cytostatic activity against human Capan1 cells CHEMBL4368930
Unchecked IC50 > 100000.0 nM Cytostatic activity against human HAP1 cells CHEMBL4368930
NCI-H460 IC50 > 100000.0 nM Cytostatic activity against human NCI-H460 cells CHEMBL4368930
Unchecked IC50 > 100000.0 nM Cytostatic activity against human DND41 cells CHEMBL4368930
HL-60 IC50 > 100000.0 nM Cytostatic activity against human HL60 cells CHEMBL4368930
K562 IC50 > 100000.0 nM Cytostatic activity against human K562 cells CHEMBL4368930
Z-138 IC50 > 100000.0 nM Cytostatic activity against human Z138 cells CHEMBL4368930