Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000260 2
Target name Tax id
Adenosine deaminase 10090.0
291.267
Chemical Representations
InChI InChI=1S/C12H13N5O4/c1-2-12(20)6(3-18)21-11(8(12)19)17-5-16-7-9(13)14-4-15-10(7)17/h1,4-6,8,11,18-20H,3H2,(H2,13,14,15)/t6-,8+,11-,12-/m1/s1
InChI Key VVIJADJDBPHCKC-WHNOBIIHSA-N
SMILES C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
Molecular Formula C12H13N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.977 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 139.540 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine deaminase Km = 140000.0 nM Kinetic constant (Km) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Vmax = 95.0 uM min-1 (mg of protein)-1 Kinetic constant (Vmax) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Relative Vmax = 33.0 Kinetic constant (relative Vmax) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Ratio = 0.7 Ratio of kinetic constant (Vmax/Km) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Km = 110000.0 nM Kinetic constant (Km) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Vmax = 6.0 uM min-1 (mg of protein)-1 Kinetic constant (Vmax) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Relative Vmax = 2.0 Kinetic constant (relative Vmax) for the deamination of compound by adenosine deaminase CHEMBL1132757
Adenosine deaminase Ratio = 0.05 Ratio of kinetic constant (Vmax/Km) for the deamination of compound by adenosine deaminase CHEMBL1132757
L1210 IC50 = 690.0 nM In vitro tumor cell growth inhibitory activity against mouse leukemia L1210 cell lines. CHEMBL1129576
KB IC50 = 830.0 nM In vitro tumor cell growth inhibitory activity against human nasopharyngeal KB cell lines CHEMBL1129576
Human herpesvirus 2 strain G Activity Antiviral activity against HSV-2 G at 100 uM CHEMBL3785043
Human herpesvirus 2 Activity Antiviral activity against HSV-2 lyons at 100 uM CHEMBL3785043
Human herpesvirus 1 strain KOS Activity Antiviral activity against Aciclovir-resistant thymidine kinase-deficient HSV-1 KOS at 100 uM CHEMBL3785043
Human herpesvirus 1 strain KOS Activity Antiviral activity against HSV-1 KOS at 100 uM CHEMBL3785043
Human herpesvirus 5 strain AD169 Activity Antiviral activity against Human cytomegalovirus AD169 at 100 uM CHEMBL3785043
Human herpesvirus 5 Activity Antiviral activity against Human cytomegalovirus Davis at 100 uM CHEMBL3785043
Vaccinia virus EC50 = 350.0 nM Antiviral activity against Vaccinia virus Lederle CHEMBL3785043
Human adenovirus type 2 Activity Antiviral activity against Adenovirus 2 at 100 uM CHEMBL3785043
Respiratory syncytial virus Activity Antiviral activity against Respiratory syncytial virus long at 100 uM CHEMBL3785043
Vesicular stomatitis virus Activity Antiviral activity against VSV at 100 uM CHEMBL3785043
Human coxsackievirus B4 Activity Antiviral activity against Coxsackie B4 virus at 100 uM CHEMBL3785043
Human parainfluenza virus 3 Activity Antiviral activity against parainfluenza virus 3 at 100 uM CHEMBL3785043
Influenza A virus Activity Antiviral activity against Influenza virus A H1N1 at 100 uM CHEMBL3785043
Influenza A virus Activity Antiviral activity against Influenza virus A H3N2 at 100 uM CHEMBL3785043
Influenza B virus Activity Antiviral activity against Influenza virus B at 100 uM CHEMBL3785043
Sindbis virus Activity Antiviral activity against Sindbis virus at 100 uM CHEMBL3785043
NON-PROTEIN TARGET Activity Antiviral activity against Reovirus 1 at 100 uM CHEMBL3785043
Punta Toro virus Activity Antiviral activity against Punta Toro virus at 100 uM CHEMBL3785043
Human immunodeficiency virus 1 Activity Antiviral activity against HIV1 3B infected in human MT4 cells at 100 uM preincubated with cells for 30 mins followed by HIV inoculation measured after 4 to 5 days by microscopic analysis CHEMBL3785043
Human immunodeficiency virus 1 Activity Antiviral activity against HIV 1 NL4-3 infected in human MT4 cells at 100 uM preincubated with cells for 30 mins followed by HIV inoculation measured after 4 to 5 days by microscopic analysis CHEMBL3785043
Human immunodeficiency virus type 2 (ISOLATE ROD) Activity Antiviral activity against HIV2 ROD infected in human MT4 cells at 100 uM preincubated with cells for 30 mins followed by HIV inoculation measured after 4 to 5 days by microscopic analysis CHEMBL3785043
L1210 IC50 = 730.0 nM Cytostatic activity against mouse L1210 cells after 48 hrs by Coulter counter method CHEMBL3785043
CEM IC50 = 610.0 nM Cytostatic activity against human CEM cells after 72 hrs by Coulter counter method CHEMBL3785043
HeLa IC50 = 290.0 nM Cytostatic activity against human HeLa cells after 72 hrs by Coulter counter method CHEMBL3785043
Human herpesvirus 5 EC50 >= 4000.0 nM Antiviral activity against Human cytomegalovirus Davis strain infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
Human herpesvirus 5 strain AD169 EC50 >= 4000.0 nM Antiviral activity against Human cytomegalovirus AD169 strain infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
Human herpesvirus 3 EC50 = 1640.0 nM Antiviral activity against thymidine kinase-deficient Varicella Zoster virus 07-1 strain infected in HELF cells assessed as inhibition of virus-induced plaque formation CHEMBL4270599
Human herpesvirus 3 strain Oka vaccine EC50 = 1820.0 nM Antiviral activity against thymidine kinase-deficient Varicella Zoster virus Oka strain infected in HELF cells assessed as inhibition of virus-induced plaque formation CHEMBL4270599
Unchecked CC50 = 700.0 nM Cytotoxicity against HELF cells after by Coulter counter method CHEMBL4270599
Unchecked MCC = 20000.0 nM Cytotoxicity against HELF cells assessed as alteration of cell morphology by microscopic analysis CHEMBL4270599
Vaccinia virus EC50 = 350.0 nM Antiviral activity against Vaccinia virus Lederle infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
Human herpesvirus 1 strain KOS EC50 > 4000.0 nM Antiviral activity against thymidine kinase-deficient acyclovir-resistant Human herpesvirus 1 KOS strain infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
Human herpesvirus 2 strain G EC50 > 4000.0 nM Antiviral activity against Human herpesvirus 2 G strain infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
Human herpesvirus 1 strain KOS EC50 > 4000.0 nM Antiviral activity against Human herpesvirus 1 KOS strain infected in HELF cells assessed as inhibition of virus-induced cytopathogenicity CHEMBL4270599
HeLa IC50 = 290.0 nM Antiproliferative activity against human HeLa cells after 72 hrs by Coulter counter method CHEMBL4270599
CCRF-CEM IC50 = 610.0 nM Antiproliferative activity against human CEM cells after 72 hrs by Coulter counter method CHEMBL4270599
L1210 IC50 = 730.0 nM Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter counter method CHEMBL4270599