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name Structure Reference Source Properties Activities Metabolism

{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid

AlkaPlorer ID: AK032177

Synonym: None

IUPAC Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid

Structure

SMILES: NC1=NC=NC2=C1N=CN2CCOCP(=O)(O)O

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InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

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InChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Apis cerana Apis Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 273.1889999999999

TPSA？: 136.38000000000002

MolLogP？: -0.4397000000000001

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Betapolyomavirus hominis BK polyomavirus EC50 95800.0 nM 10.1128/aac.01241-07
Betapolyomavirus macacae Simian virus 40 EC50 125900.0 nM 10.1128/aac.01422-06
Betapolyomavirus macacae Simian virus 40 EC50 157700.0 nM 10.1128/aac.01422-06
Betapolyomavirus macacae Simian virus 40 EC50 168000.0 nM 10.1128/aac.01422-06
Bos taurus Adenosine deaminase Ki 800000.0 nM 10.1021/jm010216r
Bos taurus Adenosine deaminase Km 430000.0 nM 10.1021/jm010216r
Camelpox virus Camelpox virus EC50 162000.0 nM 10.1128/aac.00838-07
Camelpox virus Camelpox virus EC50 183000.0 nM 10.1128/aac.00838-07
Canis lupus familiaris MDCK MCC nan None 10.1016/j.bmc.2011.04.016
Chlorocebus sabaeus Vero CC50 100000.0 nM 10.1021/jm960289o
Chlorocebus sabaeus Vero CC50 250000.0 nM 10.1016/0960-894X(95)00208-B
Chlorocebus sabaeus Vero EC50 32700.0 nM 10.1021/jm960289o
Chlorocebus sabaeus Vero EC50 38500.0 nM 10.1021/jm960289o
Chlorocebus sabaeus Vero EC50 58000.0 nM 10.1016/0960-894X(95)00208-B
Chlorocebus sabaeus Vero EC50 69000.0 nM 10.1016/0960-894X(95)00208-B
Chlorocebus sabaeus Vero IC50 119000.0 nM 10.1021/jm00038a015
Chlorocebus sabaeus Vero ID50 100.0 ug ml-1 10.1021/jm00166a019
Chlorocebus sabaeus Vero MCC nan None 10.1016/j.bmc.2011.04.016
Coxsackievirus B4 Coxsackievirus B4 EC50 nan None 10.1016/j.bmc.2011.04.016
Cricetulus griseus CHO CC50 1400.0 nM 10.1128/aac.01183-08
Cricetulus griseus CHO CC50 3000.0 nM 10.1128/aac.01183-08
Cricetulus griseus CHO CC50 2000000.0 nM 10.1128/aac.01183-08
Cytomegalovirus Cytomegalovirus EC50 30.0 ug.mL-1 10.1021/jm9811256
Cytomegalovirus Cytomegalovirus EC50 77.0 ug.mL-1 10.1021/jm9811256
Cytomegalovirus Cytomegalovirus EC50 100000.0 nM 10.1021/jm030932o
Cytomegalovirus Cytomegalovirus EC50 270000.0 nM 10.1021/jm030932o
Felid alphaherpesvirus 1 Felid alphaherpesvirus 1 EC50 nan None 10.1016/j.bmc.2011.04.016
Feline coronavirus Feline coronavirus EC50 nan None 10.1016/j.bmc.2011.04.016
Hepatitis B virus Core antigen EC50 82.7 nM 10.1016/j.bmc.2016.12.017
Hepatitis B virus Hepatitis B virus Activity 4.12 a.u. 10.1016/j.bmc.2015.01.020
Hepatitis B virus Hepatitis B virus Activity 12.14 pg/ml 10.1016/j.bmc.2015.01.020
Hepatitis B virus Hepatitis B virus Activity 571.0 pg/ml 10.1016/j.bmc.2015.01.020
Hepatitis B virus Hepatitis B virus Activity nan None 10.1128/aac.01764-09
Hepatitis B virus Hepatitis B virus EC50 1300.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 1300.0 nM 10.1021/jm801418v
Hepatitis B virus Hepatitis B virus EC50 1500.0 nM 10.1021/jm801418v
Hepatitis B virus Hepatitis B virus EC50 1600.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 1600.0 nM 10.1021/jm801418v
Hepatitis B virus Hepatitis B virus EC50 1800.0 nM 10.1021/jm801418v
Hepatitis B virus Hepatitis B virus EC50 1900.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 2100.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 5500.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 6000.0 nM 10.1016/j.ejmech.2011.06.034
Hepatitis B virus Hepatitis B virus EC50 7600.0 nM 10.1016/j.ejmech.2011.06.034
Hepatitis B virus Hepatitis B virus EC50 7700.0 nM 10.1021/jm801418v
Hepatitis B virus Hepatitis B virus EC50 7800.0 nM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC50 nan None 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 7.0 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 7.1 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 7.7 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 8.0 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 8.5 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 36.0 uM 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus EC90 nan None 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus IC50 200.0 nM 10.1016/j.bmc.2008.11.075
Hepatitis B virus Hepatitis B virus IC50 517.0 nM 10.1016/j.ejmech.2012.09.017
Hepatitis B virus Hepatitis B virus IC50 517.0 nM 10.1021/jm901237x
Hepatitis B virus Hepatitis B virus IC50 700.0 nM 10.1016/j.ejmech.2018.03.007
Hepatitis B virus Hepatitis B virus IC50 1300.0 nM 10.1021/jm060330f
Hepatitis B virus Hepatitis B virus IC50 1700.0 nM 10.1016/j.ejmech.2007.03.005
Hepatitis B virus Hepatitis B virus IC50 3900.0 nM 10.1016/j.bmc.2008.11.075
Hepatitis B virus Hepatitis B virus IC50 42100.0 nM 10.1016/j.bmcl.2007.08.065
Hepatitis B virus Hepatitis B virus IC50 215000.0 nM 10.1016/j.bmc.2015.01.020
Hepatitis B virus Hepatitis B virus IC50 257000.0 nM 10.1016/j.bmc.2015.01.020
Hepatitis B virus Hepatitis B virus IC50 286000.0 nM 10.1016/j.ejmech.2012.09.017
Hepatitis B virus Hepatitis B virus IC50 286000.0 nM 10.1021/jm901237x
Hepatitis B virus Hepatitis B virus IC50 305000.0 nM 10.1016/j.ejmech.2012.09.017
Hepatitis B virus Hepatitis B virus IC50 305000.0 nM 10.1021/jm901237x
Hepatitis B virus Hepatitis B virus Ratio 1.0 None 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus Ratio 1.1 None 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus Ratio 1.2 None 10.1016/j.bmcl.2011.08.113
Hepatitis B virus Hepatitis B virus Ratio 5.1 None 10.1016/j.bmcl.2011.08.113
Homo sapiens Adenosine deaminase-like protein Activity nan None 10.1021/jm200650j
Homo sapiens Adenylate kinase 1 Kcat 0.08 /s 10.1016/j.bmcl.2014.07.036
Homo sapiens Adenylate kinase 1 Kcat/Km 14.0 10'6/M/s 10.1016/j.bmcl.2014.07.036
Homo sapiens Adenylate kinase 1 Km 6000000.0 nM 10.1016/j.bmcl.2014.07.036
Homo sapiens Adenylate kinase 2 Kcat 1.5 /s 10.1016/j.bmcl.2014.07.036
Homo sapiens Adenylate kinase 2 Kcat/Km 250.0 10'6/M/s 10.1016/j.bmcl.2014.07.036
Homo sapiens Adenylate kinase 2 Km 6000000.0 nM 10.1016/j.bmcl.2014.07.036
Homo sapiens ATP-binding cassette sub-family C member 11 Activity nan None 10.1074/jbc.m304059200
Homo sapiens C8166 EC50 1500.0 nM 10.1016/0960-894X(95)00585-H
Homo sapiens C8166 EC50 1700.0 nM 10.1016/0960-894X(95)00208-B
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 96.0 % 10.1021/jm7015683
Homo sapiens CCRF-CEM CC50 50000.0 nM 10.1016/j.ejmech.2014.03.051
Homo sapiens CCRF-CEM CC50 50000.0 nM 10.1021/jm050641a
Homo sapiens CCRF-CEM CC50 56000.0 nM 10.1021/jm030932o
Homo sapiens CCRF-CEM CC50 85000.0 nM 10.1016/j.ejmech.2011.06.034
Homo sapiens CCRF-CEM CC50 164000.0 nM 10.1016/j.bmc.2011.04.016
Homo sapiens CCRF-CEM CC50 250000.0 nM 10.1016/j.bmc.2011.02.050
Homo sapiens CCRF-CEM EC50 1.8 ug.mL-1 10.1021/jm011095y
Homo sapiens CCRF-CEM EC50 2.5 ug.mL-1 10.1021/jm011095y
Homo sapiens CCRF-CEM EC50 7000.0 nM 10.1016/s0960-894x(01)00128-7
Homo sapiens CCRF-CEM EC50 10000.0 nM 10.1016/s0960-894x(01)00128-7
Homo sapiens CCRF-CEM EC50 18000.0 nM 10.1021/jm00094a005
Homo sapiens CCRF-CEM IC50 285.0 ug.mL-1 10.1021/jm010216r
Homo sapiens CCRF-CEM IC50 24000.0 nM 10.1016/j.ejmech.2014.03.051
Homo sapiens CCRF-CEM ID50 100.0 ug ml-1 10.1021/jm00166a019
Homo sapiens CCRF-CEM MCC 100000.0 nM 10.1016/j.bmc.2011.02.050
Homo sapiens CCRF-CEM TC50 500.0 uM 10.1021/jm00094a005
Homo sapiens CEM-SS CC50 10000.0 nM 10.1021/jm960289o
Homo sapiens CEM-SS EC50 420.0 nM 10.1021/jm960289o
Homo sapiens E6SM EC50 7.0 ug.mL-1 10.1021/jm011095y
Homo sapiens H9 CC50 30000.0 nM 10.1016/j.ejmech.2011.06.034
Homo sapiens HEL EC50 10.0 ug.mL-1 10.1021/jm011095y
Homo sapiens HEL EC50 nan ug.mL-1 10.1021/jm9811256
Homo sapiens HEL MCC 183000.0 nM 10.1016/j.bmc.2011.04.016
Homo sapiens HEL MCC 200000.0 nM 10.1016/j.ejmech.2011.06.034
Homo sapiens HEL MIC 100000.0 nM 10.1016/j.ejmech.2014.03.051
Homo sapiens HeLa CC50 250000.0 nM 10.1016/j.bmc.2011.04.016
Homo sapiens HeLa IC50 181000.0 nM 10.1016/j.ejmech.2014.03.051
Homo sapiens HepG2 CC50 203000.0 nM 10.1021/jm060330f
Homo sapiens HepG2 EC50 2000.0 nM 10.1021/jm0305265
Homo sapiens HepG2 EC80 44.0 uM 10.1021/jm0305265
Homo sapiens HepG2 Selectivity index 156.0 None 10.1021/jm060330f
Homo sapiens HepG2 2.2.15 CC50 200000.0 nM 10.1016/j.bmc.2016.12.017
Homo sapiens Histone deacetylase 6 Inhibition -10.91 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 7.2 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens Activity 0.16 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 0.4 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 3.7 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 3.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 3.3 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 3.33 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 2.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.16 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.12 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.76 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.98 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 0.42 L.kg-1 10.1016/j.ejmech.2009.06.004
Homo sapiens Homo sapiens Vdss 0.42 L.kg-1 10.1021/jm901371v
Homo sapiens Huh-7 CC50 150000.0 nM 10.1016/j.ejmech.2011.06.034
Homo sapiens MRC5 CC50 100000.0 nM 10.1021/jm960289o
Homo sapiens MRC5 CC50 250000.0 nM 10.1016/0960-894X(95)00208-B
Homo sapiens MRC5 EC50 29700.0 nM 10.1021/jm960289o
Homo sapiens MRC5 EC50 33500.0 nM 10.1021/jm960289o
Homo sapiens MRC5 EC50 36000.0 nM 10.1016/0960-894X(95)00208-B
Homo sapiens MT4 CC50 10000.0 nM 10.1021/jm960289o
Homo sapiens MT4 CC50 187000.0 nM 10.1016/0960-894X(95)00208-B
Homo sapiens MT4 CC50 187000.0 nM 10.1016/0960-894X(95)00585-H
Homo sapiens MT4 EC50 7000.0 nM 10.1016/s0960-894x(01)00128-7
Homo sapiens MT4 EC50 7500.0 nM 10.1016/s0960-894x(01)00128-7
Homo sapiens MT4 EC50 10000.0 nM 10.1021/jm960289o
Homo sapiens MT4 EC50 20000.0 nM 10.1016/0960-894X(95)00585-H
Homo sapiens MT4 EC50 22000.0 nM 10.1016/0960-894X(95)00208-B
Homo sapiens MT4 IC50 274.0 ug.mL-1 10.1021/jm010216r
Homo sapiens MT4 IC50 2000.0 nM 10.1016/S0960-894X(01)80206-7
Homo sapiens MT4 IC50 6500.0 nM 10.1016/S0960-894X(01)80206-7
Homo sapiens MT4 MIC 340.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 1500.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 4000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 7000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 14000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 20000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 25000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 28000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 29000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 31000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 MIC 300000.0 ug.mL-1 10.1021/jm9601314
Homo sapiens MT4 TC50 40.0 uM 10.1016/S0960-894X(01)80206-7
Homo sapiens Multidrug resistance-associated protein 4 Activity nan None 10.1038/12487
Homo sapiens Multidrug resistance-associated protein 4 Activity nan None 10.1038/nrd3028
Homo sapiens Multidrug resistance-associated protein 5 Activity nan None 10.1073/pnas.120159197
Homo sapiens PBMC CC50 30000.0 nM 10.1016/j.ejmech.2011.06.034
Homo sapiens Phosphoribosyl pyrophosphate synthetase-associated protein 2 Ki 3000000.0 nM 10.1021/jm010216r
Homo sapiens Phosphoribosyl pyrophosphate synthetase-associated protein 2 Km 1500000.0 nM 10.1021/jm010216r
Homo sapiens Phosphoribosyl pyrophosphate synthetase-associated protein 2 Relative Vmax 0.096 None 10.1021/jm010216r
Homo sapiens Ribose-phosphate pyrophosphokinase I IC50 3200000.0 nM 10.1016/S0960-894X(00)80413-8
Homo sapiens Ribose-phosphate pyrophosphokinase I Km nan nM 10.1016/S0960-894X(00)80413-8
Homo sapiens Ribose-phosphate pyrophosphokinase I Vmax 0.2 % 10.1016/S0960-894X(00)80413-8
Homo sapiens Solute carrier family 22 member 3 Activity nan None 10.1038/1557
Homo sapiens Solute carrier family 22 member 6 Activity nan None 10.1038/nrd3028
Homo sapiens Solute carrier family 22 member 6 IC50 28000.0 nM 10.1006/abio.2000.4633
Homo sapiens Solute carrier family 22 member 6 Km 23800.0 nM 10.1128/aac.01183-08
Homo sapiens Solute carrier family 22 member 6 Km 23800.0 nM 10.1681/asn.v113383
Homo sapiens Solute carrier family 22 member 6 Km 30000.0 nM 10.1124/mol.56.3.570
Homo sapiens Solute carrier family 22 member 6 Vmax 46.0 pmol/min 10.1128/aac.01183-08
Homo sapiens Solute carrier family 22 member 8 Km 1220000.0 nM 10.1128/aac.01183-08
Homo sapiens Solute carrier family 22 member 8 Vmax 131.4 pmol/min 10.1128/aac.01183-08
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 3.6 ug.mL-1 10.1021/jm9811256
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 4700.0 nM 10.1016/j.ejmech.2014.03.051
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 7000.0 nM 10.1016/j.ejmech.2014.03.051
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 20000.0 nM 10.1016/j.ejmech.2011.06.034
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 41400.0 nM 10.1016/j.bmc.2011.04.016
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 42500.0 nM 10.1016/j.bmc.2011.04.016
Human alphaherpesvirus 1 Human alphaherpesvirus 1 EC50 89000.0 nM 10.1016/j.ejmech.2011.06.034
Human alphaherpesvirus 1 Human alphaherpesvirus 1 IC50 0.024 nM 10.1016/j.bmc.2008.11.075
Human alphaherpesvirus 1 Human alphaherpesvirus 1 IC50 200.0 nM 10.1021/jm020036x
Human alphaherpesvirus 1 Human alphaherpesvirus 1 IC50 117000.0 nM 10.1016/0960-894X(95)00585-H
Human alphaherpesvirus 1 Human alphaherpesvirus 1 ID50 21.0 ug ml-1 10.1021/jm00166a019
Human alphaherpesvirus 2 Human alphaherpesvirus 2 EC50 1.1 ug.mL-1 10.1021/jm9811256
Human alphaherpesvirus 2 Human alphaherpesvirus 2 EC50 6300.0 nM 10.1016/j.ejmech.2014.03.051
Human alphaherpesvirus 2 Human alphaherpesvirus 2 EC50 20000.0 nM 10.1016/j.ejmech.2011.06.034
Human alphaherpesvirus 2 Human alphaherpesvirus 2 EC50 24900.0 nM 10.1016/j.bmc.2011.04.016
Human alphaherpesvirus 2 Human alphaherpesvirus 2 IC50 0.024 nM 10.1016/j.bmc.2008.11.075
Human alphaherpesvirus 2 Human alphaherpesvirus 2 IC50 77000.0 nM 10.1016/j.bmcl.2013.12.002
Human alphaherpesvirus 2 Human alphaherpesvirus 2 ID50 9.4 ug ml-1 10.1021/jm00166a019
Human alphaherpesvirus 3 Human alphaherpesvirus 3 EC50 10.0 ug.mL-1 10.1021/jm011095y
Human alphaherpesvirus 3 Human alphaherpesvirus 3 EC50 5000.0 nM 10.1016/j.bmc.2011.04.016
Human alphaherpesvirus 3 Human alphaherpesvirus 3 EC50 6700.0 nM 10.1016/j.bmc.2011.04.016
Human alphaherpesvirus 3 Human alphaherpesvirus 3 EC50 30000.0 nM 10.1021/jm030932o
Human alphaherpesvirus 3 Human alphaherpesvirus 3 EC50 35000.0 nM 10.1021/jm030932o
Human alphaherpesvirus 3 Human alphaherpesvirus 3 IC50 0.035 nM 10.1016/j.bmc.2008.11.075
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 5.8 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 9.1 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 18.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 20.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 42.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 90.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 128.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 137.0 ug.mL-1 10.1021/jm800050t
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 114600.0 nM 10.1016/j.bmc.2011.04.016
Human betaherpesvirus 5 Human betaherpesvirus 5 EC50 117600.0 nM 10.1016/j.bmc.2011.04.016
Human betaherpesvirus 5 Human betaherpesvirus 5 IC50 0.1 nM 10.1016/j.bmc.2008.11.075
Human betaherpesvirus 5 Human betaherpesvirus 5 ID50 0.93 ug ml-1 10.1021/jm00166a019
Human betaherpesvirus 5 Human betaherpesvirus 5 Inhibition nan % 10.1021/jm00171a022
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase EC50 5.0 ug.mL-1 10.1021/jm9811256
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase EC50 13.0 ug.mL-1 10.1021/jm9811256
Human herpesvirus 3 Human herpesvirus 3 deoxypyrimidine kinase EC50 5.4 ug.mL-1 10.1021/jm9811256
Human herpesvirus 3 Human herpesvirus 3 deoxypyrimidine kinase EC50 8.5 ug.mL-1 10.1021/jm9811256
Human herpesvirus 3 Human herpesvirus 3 deoxypyrimidine kinase EC50 18.0 ug.mL-1 10.1021/jm9811256
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 190.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 220.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 320.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 1020.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 1100.0 nM 10.1016/j.bmc.2011.04.016
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 1100.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 1450.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 1850.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 2000.0 nM 10.1016/j.ejmech.2018.03.007
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 2740.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 3200.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 3300.0 nM 10.1021/jm030932o
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 3510.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 5040.0 nM 10.1021/jm060030y
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 5500.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 7400.0 nM 10.1016/j.bmc.2011.02.050
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 7400.0 nM 10.1016/j.bmc.2011.06.045
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 7900.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 8400.0 nM 10.1016/j.ejmech.2014.03.051
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 10000.0 nM 10.1021/jm050641a
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 10400.0 nM 10.1016/j.bmc.2011.04.016
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 17760.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 0.0033 nM 10.1016/j.bmc.2008.11.075
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 4.1 ug.mL-1 10.1021/jm010216r
Human immunodeficiency virus 1 Human immunodeficiency virus 1 ID50 3.0 ug ml-1 10.1021/jm00166a019
Human immunodeficiency virus 1 Human immunodeficiency virus 1 Inhibition nan % 10.1021/jm00171a022
Human immunodeficiency virus 1 Human immunodeficiency virus 1 TC50 1.83 10^3uM 10.1016/j.bmcl.2007.08.065
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 6600.0 nM 10.1021/jm030932o
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 7000.0 nM 10.1016/j.bmc.2011.02.050
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 7000.0 nM 10.1016/j.bmc.2011.06.045
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 7000.0 nM 10.1016/j.ejmech.2011.06.034
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 8200.0 nM 10.1016/j.ejmech.2014.03.051
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 8600.0 nM 10.1016/j.bmc.2011.04.016
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 10000.0 nM 10.1021/jm050641a
Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 0.0066 nM 10.1016/j.bmc.2008.11.075
Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 3.8 ug.mL-1 10.1021/jm010216r
Human respirovirus 3 Human respirovirus 3 EC50 nan None 10.1016/j.bmc.2011.04.016
Influenza A virus Influenza A virus EC50 nan None 10.1016/j.bmc.2011.04.016
Influenza B virus Influenza B virus EC50 nan None 10.1016/j.bmc.2011.04.016
Mammalian orthoreovirus 1 Mammalian orthoreovirus 1 EC50 nan None 10.1016/j.bmc.2011.04.016
Moloney murine leukemia virus Moloney murine leukemia virus EC50 530.0 nM 10.1016/j.bmc.2008.05.065
Moloney murine sarcoma virus Moloney murine sarcoma virus EC50 0.25 ug.mL-1 10.1021/jm011095y
Moloney murine sarcoma virus Moloney murine sarcoma virus EC50 2100.0 nM 10.1016/j.bmc.2011.02.050
Moloney murine sarcoma virus Moloney murine sarcoma virus EC50 2200.0 nM 10.1021/jm030932o
Moloney murine sarcoma virus Moloney murine sarcoma virus IC50 2.0 ug.mL-1 10.1021/jm010216r
Mus musculus L1210 IC50 3000.0 nM 10.1016/j.ejmech.2014.03.051
Plasmodium falciparum Plasmodium falciparum IC50 250000.0 nM 10.1021/acs.jmedchem.9b00182
Plasmodium falciparum Plasmodium falciparum Potency 601.2 nM None
Porcine endogenous retrovirus Porcine endogenous retrovirus EC50 3400.0 nM 10.1128/aac.00212-07
Punta Toro virus Punta Toro virus EC50 nan None 10.1016/j.bmc.2011.04.016
Rattus norvegicus Plasma Fu 0.96 None 10.1021/jm901371v
Rattus norvegicus Plasma logFu 0.895 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus Activity nan None None
Rattus norvegicus Rattus norvegicus F 11.0 % 10.1021/jm00038a015
Rattus norvegicus Solute carrier family 22 member 6 Km 270000.0 nM 10.1124/mol.56.3.570
Rauscher murine leukemia virus Rauscher murine leukemia virus ID50 0.05 ug ml-1 10.1021/jm00166a019
Respiratory syncytial virus Respiratory syncytial virus EC50 nan None 10.1016/j.bmc.2011.04.016
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.69 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 41.81 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2505 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.0 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.05 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 27.72 % 10.21203/rs.3.rs-23951/v1
Sindbis virus Sindbis virus EC50 nan None 10.1016/j.bmc.2011.04.016
Vaccinia virus Vaccinia virus EC50 1.14 ug.mL-1 10.1021/jm9811256
Vaccinia virus Vaccinia virus EC50 183000.0 nM 10.1016/j.bmc.2011.04.016
Vaccinia virus Vaccinia virus EC50 200000.0 nM 10.1016/j.ejmech.2011.06.034
Vesicular stomatitis virus Vesicular stomatitis virus EC50 nan None 10.1016/j.bmc.2011.04.016
None ADMET Activity nan None 10.1128/aac.00838-07
None ADMET CC50 24200.0 nM 10.1128/aac.01422-06
None ADMET CC50 57000.0 nM 10.1016/j.ejmech.2007.03.005
None ADMET CC50 69000.0 nM 10.1016/s0960-894x(01)00128-7
None ADMET CC50 76000.0 nM 10.1128/aac.00838-07
None ADMET CC50 100000.0 nM 10.1128/aac.00212-07
None ADMET CC50 124700.0 nM 10.1128/aac.01241-07
None ADMET CC50 144000.0 nM 10.1016/s0960-894x(01)00128-7
None ADMET CC50 150000.0 nM 10.1016/j.ejmech.2011.06.034
None ADMET CC50 210100.0 nM 10.1128/aac.01422-06
None ADMET CC50 211000.0 nM 10.1128/aac.00838-07
None ADMET CC50 400000.0 nM 10.1021/jm060030y
None ADMET CC50 490000.0 nM 10.1016/j.bmc.2015.01.020
None ADMET CC50 540000.0 nM 10.1016/j.ejmech.2012.09.017
None ADMET CC50 540000.0 nM 10.1021/jm901237x
None ADMET CL 3.7 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET Drug uptake nan None 10.1128/aac.01183-08
None ADMET F 1.0 % 10.1021/acs.jmedchem.6b00428
None ADMET F 1.0 % 10.1021/jm00038a015
None ADMET F 7.8 % 10.1021/jm00038a015
None ADMET F 8.0 % 10.1021/acs.jmedchem.6b00428
None ADMET IC50 7450.0 nM 10.1021/jm061445m
None ADMET IC50 7800.0 nM 10.1016/j.ejmech.2014.03.051
None ADMET log10(%HIA +10) 1.342 None 10.1016/j.ejmech.2010.11.005
None ADMET MRT 1.9 hr 10.1124/dmd.108.020479
None ADMET Ratio 43.5 None 10.1016/j.bmcl.2007.08.065
None ADMET Selectivity index 27.0 None 10.1021/jm00094a005
None ADMET T1/2 1.6 hr 10.1124/dmd.108.020479
None ADMET T1/2 72.0 hr 10.1021/jm060030y
None ADMET Vdss 0.42 L.kg-1 10.1124/dmd.108.020479
None Molecular identity unknown Activity nan None 10.1128/aac.01764-09
None NON-PROTEIN TARGET CC50 1000000.0 nM 10.1021/jm020036x
None NON-PROTEIN TARGET EC50 9500.0 nM 10.1128/aac.01422-06
None NON-PROTEIN TARGET EC50 9900.0 nM 10.1128/aac.01422-06
None NON-PROTEIN TARGET EC50 11300.0 nM 10.1128/aac.01422-06
None NON-PROTEIN TARGET EC50 12800.0 nM 10.1128/aac.01422-06
None NON-PROTEIN TARGET EC50 24000.0 nM 10.1021/jm030932o
None NON-PROTEIN TARGET EC50 170000.0 nM 10.1021/jm030932o
None NON-PROTEIN TARGET Fu 0.96 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 7.4 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 2.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 33.3 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None No relevant target LogP -4.11 None 10.1021/jm960289o
None No relevant target pKa 1.3 None 10.1016/j.ejmech.2009.06.004
None No relevant target pKa_A1 7.66 None 10.6019/CHEMBL3301361
None No relevant target pKa_B1 4.34 None 10.6019/CHEMBL3301361
None No relevant target Stability nan % 10.1021/jm060030y
None No relevant target T1/2 72.0 hr 10.1021/jm060030y
None Unchecked Activity nan None 10.1021/jm1011462
None Unchecked Animal death 17.0 % 10.1021/jm010216r
None Unchecked Animal death 21.0 % 10.1021/jm010216r
None Unchecked Hepatotoxicity (acute) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Ratio CC50/EC50 1.3 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/EC50 1.7 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/EC50 1.9 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/EC50 2.1 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/EC50 2.4 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/EC50 2.5 None 10.1128/aac.01422-06
None Unchecked Ratio CC50/IC50 0.4 None 10.1128/aac.00838-07
None Unchecked Ratio CC50/IC50 0.5 None 10.1128/aac.00838-07
None Unchecked Ratio CC50/IC50 1.0 None 10.1128/aac.00838-07
None Unchecked Ratio CC50/IC50 1.77 None 10.1016/j.ejmech.2012.09.017
None Unchecked Ratio CC50/IC50 1.77 None 10.1021/jm901237x
None Unchecked Ratio CC50/IC50 1.89 None 10.1016/j.ejmech.2012.09.017
None Unchecked Ratio CC50/IC50 1.89 None 10.1021/jm901237x
None Unchecked Ratio CC50/IC50 34.0 None 10.1016/j.ejmech.2007.03.005
None Unchecked Ratio CC50/IC50 1044.5 None 10.1016/j.ejmech.2012.09.017
None Unchecked Ratio CC50/IC50 1044.5 None 10.1021/jm901237x
None Unchecked Selectivity Index 1.3 None 10.1128/aac.01241-07
None Unchecked Selectivity Index 1.9 None 10.1016/j.bmc.2015.01.020
None Unchecked Selectivity Index 2.27 None 10.1016/j.bmc.2015.01.020
None Unchecked Symptom initiation 14.7 % 10.1021/jm010216r
None Unchecked Symptom initiation 18.5 % 10.1021/jm010216r
None Unchecked Symptom initiation 21.0 % 10.1021/jm010216r

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT021648 Nc1ncnc2c1ncn2CCOCP(=O)(O)O>>Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O enzymemap_48310
AKRT021649 Nc1ncnc2c1ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O>>Nc1ncnc2c1ncn2CCOCP(=O)(O)O enzymemap_48310