Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003793 6
Target name Tax id
Thymidine kinase 10090.0
cytosolic 10090.0
Deoxycytidine kinase 10090.0
252.234
Chemical Representations
InChI InChI=1S/C9H12N6O3/c10-7-1-2-15(9(17)12-7)8-3-5(13-14-11)6(4-16)18-8/h1-2,5-6,8,16H,3-4H2,(H2,10,12,17)/t5-,6+,8+/m0/s1
InChI Key YIEFKLOVIROQIL-SHYZEUOFSA-N
SMILES [N-]=[N+]=N[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Molecular Formula C9H12N6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.216 Computed by RDKit
Heavy Atom Count 18 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 139.130 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human immunodeficiency virus 1 EC50 = 1200.0 nM Inhibition of HIV-1 replication in human peripheral blood mononuclear cells. CHEMBL1124028
L1210 ED50 In vitro inhibition against replication of L1210 murine cells; inactive CHEMBL1122407
Sarcoma-180 ED50 In vitro inhibition against replication of Sarcoma-80 cells; inactive CHEMBL1122407
Thymidine kinase, cytosolic Activity = 85.0 % Inhibitory activity against thymidine kinase (TK) from L1210 cells CHEMBL1122407
Thymidine kinase, cytosolic Activity = 72.0 % Inhibitory activity against thymidine kinase (TK) from L1210 cells CHEMBL1122407
Deoxycytidine kinase Activity = 86.0 % Inhibitory activity against deoxycytidine kinase from L1210 cells CHEMBL1122407
Deoxycytidine kinase Activity = 78.0 % Inhibitory activity against deoxycytidine kinase from L1210 cells CHEMBL1122407
Moloney murine leukemia virus ED50 = 58.0 uM In vitro inhibitory activity against Moloney murine leukemia virus (M-MULV) replication, a mammalian T-lymphotropic retrovirus CHEMBL1123685
Human immunodeficiency virus 1 ED50 = 7.6 uM Effective dose achieving 50% protection of MT-4 cells against the cytopathic effect of HIV CHEMBL1124810
MT4 CD50 = 160.0 uM Cytotoxic dose required to reduce the viability of normal uninfected MT-4 cells by 50% CHEMBL1124810
MT4 Selectivity index = 21.0 Selectivity index of CD50 to ED50 of MT-4 cells CHEMBL1124810
Human immunodeficiency virus 1 ED50 = 3.1 uM Dose required to inhibit cytopathic effect of human immunodeficiency virus replication in MT-4 cells. CHEMBL1124230
MT4 CD50 = 34.1 uM Cytotoxic dose required to reduce the viability of normal uninfected MT-4 cells. CHEMBL1124230
MT4 Selectivity index = 11.0 Ratio of CD50 to ED50 rvaluated for inhibition of HIV replication in MT-4 cells CHEMBL1124230
ADMET EC50 = 660.0 nM Antiviral activity against HIV I strain (LAV) in human peripheral blood mononuclear (PBM) cells; Range is 0.66 - 1.19 CHEMBL1124420
ADMET IC50 > 400000.0 nM Cytotoxic effect in uninfected human peripheral blood mononuclear (PBM) cells CHEMBL1124420
L1210 ID50 Ability to effect the replication of L1210 cells in vitro; IN-Inactive CHEMBL1122361