Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003633 0
Target name Tax id
Thymidine kinase 10090.0
cytosolic 10090.0
Deoxycytidine kinase 10090.0
226.236
Chemical Representations
InChI InChI=1S/C9H14N4O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4,10H2,(H2,11,12,15)/t5-,6+,8+/m0/s1
InChI Key LDQAHTVPOZCQNH-SHYZEUOFSA-N
SMILES Nc1ccn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)n1
Molecular Formula C9H14N4O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.567 Computed by RDKit
Heavy Atom Count 16 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 116.390 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
L1210 ED50 = 0.7 uM In vitro inhibition against replication of L1210 murine cells CHEMBL1122407
Sarcoma-180 ED50 = 4.0 uM In vitro inhibition against replication of Sarcoma-80 cells CHEMBL1122407
Thymidine kinase, cytosolic Activity = 77.0 % Inhibitory activity against thymidine kinase (TK) from L1210 cells CHEMBL1122407
Thymidine kinase, cytosolic Activity = 84.0 % Inhibitory activity against thymidine kinase (TK) from L1210 cells CHEMBL1122407
Deoxycytidine kinase Activity = 89.0 % Inhibitory activity against deoxycytidine kinase from L1210 cells CHEMBL1122407
Deoxycytidine kinase Activity = 85.0 % Inhibitory activity against deoxycytidine kinase from L1210 cells CHEMBL1122407
L1210 Inhibition < 5.0 % Compound was tested for the inhibition of the transport of aminoisobutyric acid into L1210 cells at the 10 uM concentration after <20 min CHEMBL1123175
L1210 Inhibition < 5.0 % Compound was tested for the inhibition of the transport of methionine into L1210 cells at the 10 uM concentration after <20 min CHEMBL1123175
unidentified adenovirus ED50 > 100.0 uM In vitro antiviral activity against adeno virus using plaque reduction assay. CHEMBL1122236
Staphylococcus aureus MIC > 400000.0 nM In vitro minimum inhibitory concentration against Staphylococcus aureus CHEMBL1122236
D-38 ED50 = 3.0 uM In vitro cytotoxicity against human D-38 cells. CHEMBL1122236
L cells ED50 = 1.0 uM in vitro cytotoxicity against mouse L cells. CHEMBL1122236
Vibrio cholerae MIC > 200000.0 nM Minimum inhibitory concentration against Vibrio cholerae CHEMBL1122236
Pasteurella multocida MIC > 200000.0 nM Minimum inhibitory concentration against Pasteurella multocida CHEMBL1122236
Salmonella typhimurium MIC > 200000.0 nM Minimum inhibitory concentration against Salmonella Typhimurium CHEMBL1122236
Salmonella MIC > 200000.0 nM Minimum inhibitory concentration against Salmonella typhi CHEMBL1122236
Shigella flexneri MIC > 200000.0 nM Minimum inhibitory concentration against Shigella flexneri CHEMBL1122236
Escherichia coli MIC > 200000.0 nM Minimum inhibitory concentration against Escherichia coli CHEMBL1122236
Serratia marcescens MIC > 200000.0 nM Minimum inhibitory concentration against Serratia marcescens CHEMBL1122236
Klebsiella pneumoniae MIC > 200000.0 nM Minimum inhibitory concentration against Klebsiella pneumoniae CHEMBL1122236
Klebsiella aerogenes MIC > 200000.0 nM Minimum inhibitory concentration against Enterobacter aerogenes CHEMBL1122236
Citrobacter freundii MIC > 200000.0 nM Minimum inhibitory concentration against Citrobacter freundii CHEMBL1122236
Proteus vulgaris MIC > 200000.0 nM Minimum inhibitory concentration against Proteus vulgaris CHEMBL1122236
Proteus mirabilis MIC > 200000.0 nM Minimum inhibitory concentration against Proteus mirabilis CHEMBL1122236
Pseudomonas aeruginosa MIC > 200000.0 nM Minimum inhibitory concentration against Pseudomonas aeruginosa CHEMBL1122236
L1210 ID50 = 0.7 uM Ability to effect the replication of L1210 cells in vitro CHEMBL1122361
NON-PROTEIN TARGET ID50 = 4.0 uM Ability to effect the replication of S-180 cells in vitro CHEMBL1122361
Mus musculus T/C = 283.0 % Ratio of treated to that of control was determined in mice tested in vivo(on day 31) CHEMBL1122361