Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003744 7
Target name Tax id
DNA polymerase alpha subunit 9606.0
255.234
Chemical Representations
InChI InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/t5-/m1/s1
InChI Key YMJRISBBXAOKCD-RXMQYKEDSA-N
SMILES Nc1nc(O)c2ncn(COC[C@H](O)CO)c2n1
Molecular Formula C9H13N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.559 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 139.540 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human herpesvirus 1 Inhibition = 57.0 % Evaluated for DNA polymerase inhibition activity against herpes simplex virus-1 (HSV-1) CHEMBL1123083
Human herpesvirus 2 Inhibition = 10.0 % Evaluated for DNA polymerase inhibition activity against HeLa cells. CHEMBL1123083
Human herpesvirus 1 ED50 = 0.5 ug ml-1 In vitro anti viral activity tested against HSV-1(Schooler) virus on Rabbit kidney cell cultures; 0.5-1.5 CHEMBL1123083
Human herpesvirus 2 ED50 = 1.0 ug ml-1 In vitro anti viral activity tested against HSV-2(Curtis) virus on Rabbit kidney cell cultures; 1-3 CHEMBL1123083
Human herpesvirus 5 ED50 In vitro anti viral activity tested against HCMV(AD169) virus on MRC-5 cell monolayers; NA=Not active at 25 ug/mL CHEMBL1123083
Human herpesvirus 3 ED50 In vitro anti viral activity tested against VZV(KMcC) virus on MRC-5 cell monolayers; ND=Not done CHEMBL1123083
Human herpesvirus 1 Survivors = 4.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 10.7 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered subcutaneously. CHEMBL1123083
Human herpesvirus 1 Survivors = 1.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 7.6 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered subcutaneously. CHEMBL1123083
Human herpesvirus 1 Survivors = 0.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 0.8 mg/kg administered subcutaneously; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 6.7 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 0.8 mg/kg administered subcutaneously. CHEMBL1123083
Human herpesvirus 1 Survivors = 3.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 50 mg/kg administered orally; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 12.9 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 50 mg/kg administered orally. CHEMBL1123083
Human herpesvirus 1 Survivors = 0.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered orally; Tested mice 9 CHEMBL1123083
Human herpesvirus 1 Average survival = 8.1 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 12.5 mg/kg administered orally. CHEMBL1123083
Human herpesvirus 1 Survivors = 0.0 Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered orally; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average survival = 6.9 day Efficacy was evaluated against Systemic HSV-1 infection in mice at a daily dose of 3.1 mg/kg administered orally. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 1.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 50 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 0.15 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 50 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 5.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 12.5 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 0.75 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 12.5 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 8.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 3.1 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 2.7 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 0.8 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 9.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at dose 0.8 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 3.45 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered orally at a dose 0.8 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 2.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 1 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 0.4 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 1 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 5.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.25 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 1.35 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.25 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 6.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.06 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 1.4 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.06 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Mice with lesions = 9.0 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.02 mg/kg per day; Tested mice 10 CHEMBL1123083
Human herpesvirus 1 Average lesion score = 2.75 Efficacy was evaluated against Oraficial HSV-1 infection in mice with lesions administered topically at a dose 0.02 mg/kg per day. CHEMBL1123083
Human herpesvirus 1 Inhibition = 54.0 % Compound was tested for the inhibition of HSV-1 polymerase CHEMBL1123186
DNA polymerase alpha subunit Inhibition = 10.0 % Compound was tested for the inhibition of HeLa DNA polymerase CHEMBL1123186