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3-Pyridinecarboxamide

AlkaPlorer ID: AK002573

Synonym: Nicotinamide, Niacinamide, Nicotinic acid amide, Antipellagra factor, Nicosan 2, PP-Factor, Vitamin B3, Many other names 

IUPAC Name: pyridine-3-carboxamide

Structure

SMILES: N=C(O)C1=CN=CC=C1

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InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

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InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Pieris napi Pieris Pieridae Lepidoptera Insecta Arthropoda Metazoa Eukaryota
Bos taurus Bos Bovidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Cistanche tubulosa Cistanche Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sextonia rubra Sextonia Lauraceae Laurales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cistanche deserticola Cistanche Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lotus japonicus Lotus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Senna siamea Senna Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Austrotaxus spicata Austrotaxus Taxaceae Cupressales Pinopsida Streptophyta Viridiplantae Eukaryota
Armillaria mellea Armillaria Physalacriaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Triaenophora rupestris Triaenophora Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ophiocordyceps sinensis Ophiocordyceps Ophiocordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota
Bartramia pomiformis Bartramia Bartramiaceae Bartramiales Bryopsida Streptophyta Viridiplantae Eukaryota
Streptomyces paulus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Crocus sativus Crocus Iridaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cerinthe minor Cerinthe Boraginaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pisum sativum Pisum Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
bacterium None None None None None None Bacteria
Dioscorea japonica Dioscorea Dioscoreaceae Dioscoreales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Theobroma cacao Theobroma Malvaceae Malvales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Salvia officinalis Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ehretia dicksonii Ehretia Ehretiaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cedrus libani Cedrus Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Phallus impudicus Phallus Phallaceae Phallales Agaricomycetes Basidiomycota Fungi Eukaryota
Anemarrhena asphodeloides Anemarrhena Asparagaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ixeris stolonifera Ixeris Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Citrus wilsonii Citrus Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Saccharomyces cerevisiae Saccharomyces Saccharomycetaceae Saccharomycetales Saccharomycetes Ascomycota Fungi Eukaryota
Hydrangea macrophylla Hydrangea Hydrangeaceae Cornales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Taraxacum formosanum Taraxacum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota
Khaya senegalensis Khaya Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Balanophora involucrata Balanophora Balanophoraceae Santalales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lycium barbarum Lycium Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Humulus japonicus Humulus Cannabaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Craspidospermum verticillatum Craspidospermum Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hypericum ascyron Hypericum Hypericaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria
Aristolochia zollingeriana Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Khaya ivorensis Khaya Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pinellia ternata Pinellia Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Larix cajanderi Larix Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Penicillium paxilli Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 122.12699999999997

TPSA？: 56.97

MolLogP？: 0.96497

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 28.24 % 10.6019/CHEMBL4513141
Agaricus bisporus Tyrosinase Inhibition nan % 10.1016/j.bmc.2017.12.011
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 2.62 % 10.6019/CHEMBL4513141
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Cryptococcus neoformans Cryptococcus neoformans Inhibition -0.49 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 3.02 % 10.6019/CHEMBL4513141
Escherichia coli K-12 Ketopantoate reductase Inhibition 0.0 % 10.1021/jm060490r
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor IC50 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Coagulation factor VII/tissue factor Ki 8000000.0 nM 10.1021/jm501982k
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 Drug metabolism nan None 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2B6 Drug metabolism nan None 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 Activity 8.0 % 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2E1 Drug metabolism nan None 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2E1 FC 5.0 None 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2E1 FC 8.0 None 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 2E1 Km 2980000.0 nM 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 2E1 Vmax 60.14 pmol/mg/min 10.1124/dmd.112.049734
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens Dimethylaniline monooxygenase [N-oxide-forming] 3 Drug metabolism nan None 10.1124/dmd.112.049734
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 2.5 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 6513.1 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HaCaT Activity 57.3 % 10.1016/j.bmcl.2009.01.052
Homo sapiens HaCaT Activity 127.0 % 10.1016/j.bmcl.2009.01.052
Homo sapiens HaCaT Activity 128.0 % 10.1016/j.bmcl.2009.01.052
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Histone deacetylase 6 Inhibition 2.11 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 9.25 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens FC 1.4 None 10.1016/j.bmc.2012.04.029
Homo sapiens HUVEC Activity 6.07 % 10.1016/j.bmcl.2017.07.036
Homo sapiens HUVEC Activity nan None 10.1016/j.bmcl.2017.07.036
Homo sapiens HUVEC Inhibition 11.27 % 10.1016/j.bmcl.2017.07.036
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens NAD-dependent deacetylase sirtuin 1 Activity nan None 10.1016/j.ejmech.2012.07.001
Homo sapiens NAD-dependent deacetylase sirtuin 1 Activity nan None 10.1016/j.ejmech.2016.11.001
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 25000.0 nM 10.1039/C1MD00199J
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 33000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 50000.0 nM 10.1016/j.ejmech.2016.04.063
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 50000.0 nM 10.1021/acs.jmedchem.5b01517
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 50000.0 nM 10.1021/ml3002709
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 73000.0 nM 10.1021/jm500777s
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 88000.0 nM 10.1021/acs.jmedchem.6b01595
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 90400.0 nM 10.1016/j.ejmech.2012.12.026
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 100000.0 nM 10.1016/j.bmcl.2009.08.028
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 118000.0 nM 10.1021/acs.jmedchem.6b01595
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 149000.0 nM 10.1016/j.ejmech.2014.12.027
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 250000.0 nM 10.1016/j.bmc.2009.07.073
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 520000.0 nM 10.1016/j.bmcl.2006.04.075
Homo sapiens NAD-dependent deacetylase sirtuin 1 IC50 nan None 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition 0.55 % 10.1016/j.ejmech.2012.12.026
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition 10.6 % 10.1021/jm060118b
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition 21.0 % 10.1016/j.ejmech.2020.112676
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition 73.0 % 10.1016/j.bmcl.2018.06.030
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition 100.0 % 10.1021/acs.jmedchem.9b00638
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition nan % 10.1016/j.bmcl.2017.12.067
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition nan % 10.1016/j.ejmech.2015.04.008
Homo sapiens NAD-dependent deacetylase sirtuin 1 Inhibition nan % 10.1021/acs.jmedchem.5b00859
Homo sapiens NAD-dependent deacetylase sirtuin 2 Activity 26.0 % 10.1016/j.bmc.2009.07.073
Homo sapiens NAD-dependent deacetylase sirtuin 2 Activity 71.0 % 10.1016/j.ejmech.2012.07.001
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 1200.0 nM 10.1021/acs.jmedchem.5b01517
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 1200.0 nM 10.1021/ml3002709
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 6300.0 nM 10.1016/j.ejmech.2014.12.027
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 10500.0 nM 10.1021/jm500777s
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 11000.0 nM 10.1016/j.bmc.2014.11.027
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 11000.0 nM 10.1016/j.bmcl.2009.08.028
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 11000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 20000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 32300.0 nM 10.1021/jm060118b
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 32300.0 nM 10.1021/jm700972e
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 38000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 49800.0 nM 10.1021/acs.jmedchem.9b00638
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 70000.0 nM 10.1021/acs.jmedchem.9b00191
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 100000.0 nM 10.1039/C1MD00199J
Homo sapiens NAD-dependent deacetylase sirtuin 2 IC50 100500.0 nM 10.1021/jm049933m
Homo sapiens NAD-dependent deacetylase sirtuin 2 Inhibition 8.7 % 10.1021/acs.jmedchem.9b00638
Homo sapiens NAD-dependent deacetylase sirtuin 2 Inhibition 65.0 % 10.1016/j.ejmech.2020.112676
Homo sapiens NAD-dependent deacetylase sirtuin 2 Inhibition 83.0 % 10.1016/j.bmcl.2018.06.030
Homo sapiens NAD-dependent deacetylase sirtuin 3 Activity 20.0 % 10.1016/j.ejmech.2012.07.001
Homo sapiens NAD-dependent deacetylase sirtuin 3 Activity 42.5 % 10.1016/j.bmc.2009.07.073
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 6200.0 nM 10.1021/jm500777s
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 10000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 14000.0 nM 10.1016/j.bmcl.2009.08.028
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 30000.0 nM 10.1021/ml3002709
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 36000.0 nM 10.1021/acsmedchemlett.8b00440
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 76000.0 nM 10.1021/acs.jmedchem.9b00191
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 377000.0 nM 10.1016/j.ejmech.2012.07.001
Homo sapiens NAD-dependent deacetylase sirtuin 3 IC50 nan None 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 45.4 % 10.1016/j.bmc.2022.116999
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 48.0 % 10.1016/j.ejmech.2020.112676
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 74.0 % 10.1016/j.bmcl.2018.06.030
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 87.7 % 10.1016/j.bmc.2022.116999
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 94.0 % 10.1016/j.bmc.2022.116999
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition 100.0 % 10.1021/acs.jmedchem.9b00638
Homo sapiens NAD-dependent deacetylase sirtuin 3 Inhibition nan % 10.1016/j.ejmech.2012.07.001
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 45000.0 nM 10.1021/acs.jmedchem.1c00601
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 120000.0 nM 10.1021/acs.jmedchem.1c00601
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 120000.0 nM 10.1021/acs.jmedchem.9b00315
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 150000.0 nM 10.1021/acs.jmedchem.1c00601
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 153000.0 nM 10.1021/acs.jmedchem.1c00601
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 184000.0 nM 10.1016/j.ejmech.2015.04.008
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 184000.0 nM 10.1021/acs.jmedchem.1c00601
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 IC50 200000.0 nM 10.1016/j.ejmech.2015.04.008
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 Inhibition 50.0 % 10.1016/j.ejmech.2015.04.008
Homo sapiens NAD-dependent protein deacetylase sirtuin-6 Inhibition 76.0 % 10.1016/j.bmcl.2018.06.030
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 28000.0 nM 10.1016/j.bmc.2021.116328
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 46600.0 nM 10.1021/ml3002709
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 100000.0 nM 10.1016/j.bmcl.2015.03.018
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial Inhibition 67.0 % 10.1016/j.ejmech.2020.112676
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial Inhibition 69.0 % 10.1016/j.bmcl.2018.06.030
Homo sapiens NAD-dependent protein deacylase sirtuin-5, mitochondrial Inhibition nan % 10.1016/j.bmcl.2015.03.018
Homo sapiens NAD(+) hydrolase SARM1 IC50 43800.0 nM None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Nicotinamide N-methyltransferase Km 199000.0 nM 10.1039/D1MD00016K
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Activity nan None 10.1021/acs.jmedchem.0c00120
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1016/j.bmcl.2013.02.032
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1016/j.bmcl.2015.04.013
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1016/j.bmcl.2015.08.060
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1016/j.ejmech.2020.112570
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1021/jm030109s
Homo sapiens Poly [ADP-ribose] polymerase-1 IC50 210000.0 nM 10.1021/jm100012m
Homo sapiens Poly [ADP-ribose] polymerase 14 Inhibition nan % None
Homo sapiens Poly [ADP-ribose] polymerase 15 IC50 15000.0 nM None
Homo sapiens Poly [ADP-ribose] polymerase 15 pIC50 nan None None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens SH-SY5Y Activity 31.0 % 10.1021/jm9010669
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens SK-MEL-28 Activity nan None 10.1016/j.ejmech.2012.07.001
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 11.31 % 10.6019/CHEMBL4513141
Leishmania donovani Leishmania donovani IC50 245650.0 nM 10.6019/CHEMBL3392926
Leishmania donovani Leishmania donovani IC50 736940.0 nM 10.6019/CHEMBL3392926
Leishmania infantum Leishmania infantum IC50 5500000.0 nM 10.1021/acs.jmedchem.6b01595
Leishmania infantum Putative silent information regulator 2 IC50 39400.0 nM 10.1016/j.ejmech.2012.11.014
Leishmania infantum Putative silent information regulator 2 IC50 40000.0 nM 10.1021/acs.jmedchem.6b01595
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Plasma Drug metabolism nan None 10.1016/j.bmc.2014.03.011
Mus musculus RAW264.7 IC50 10000.0 nM 10.1016/j.bmcl.2017.04.072
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Plasmodium falciparum Plasmodium falciparum IC50 40940.0 nM 10.6019/CHEMBL3392926
Plasmodium falciparum Plasmodium falciparum IC50 9900000.0 nM 10.1021/acs.jmedchem.6b01595
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 14.85 % 10.6019/CHEMBL4513141
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Anandamide amidohydrolase IC50 3300.0 nM 10.1021/jm060394q
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Rattus norvegicus ALB 41700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 43200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 44300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 45300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 45700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 308.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 331.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 339.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 376.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 402.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 405.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 47.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 50.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 52.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 69.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 71.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 84.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 88.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 89.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 92.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 97.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 97.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 99.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 153.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 170.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 176.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.83 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 676.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 713.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 736.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 850.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 873.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 920.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 216.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 270.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 281.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 304.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 322.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 472.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 24330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 25670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26170000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.6 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.9 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 3.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 23.5 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 45.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 46.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 108.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1406.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1506.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1580.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1603.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1616.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1785.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 33.43 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.2 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.63 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.72 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.23 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 40.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 125500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 135700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 136000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 137200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 143300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 145700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 82.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 174.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 191.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 244.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 278.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 344.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 11.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 11.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 10225.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 11521.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12211.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12797.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 16413.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 16541.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 85.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.2 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.57 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.77 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.8 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.2 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.35 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 360000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 371300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 373500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 374700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 375700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.9 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.72 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.93 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.37 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.53 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.8 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MED 500.0 mg Kg-1 10.1016/j.bmc.2016.08.060
Rattus norvegicus Rattus norvegicus MONO 47.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 217.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 319.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 352.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 465.5 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 560.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 6.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 8.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 10.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 12.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 794.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1242.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1313.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1431.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1799.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1824.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 102.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 106.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 117.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 124.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 131.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 134.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1026170.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1202000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1227330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1228670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1257670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1270670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.82 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.35 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.68 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.73 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.76 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 61700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 62000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 63300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5170000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5730000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5760000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5920000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6310000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.17 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.33 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.83 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.27 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.57 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 147.1 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 147.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 16.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 18.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 20.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 20.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 26.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11830.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 12530.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14430.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14600.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 18000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 18900.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Saccharomyces cerevisiae S288c NAD-dependent deacetylase HST2 IC50 91000.0 nM 10.1016/j.bmc.2009.07.073
Saccharomyces cerevisiae S288c NAD-dependent histone deacetylase SIR2 IC50 50000.0 nM 10.1016/j.ejmech.2016.04.063
Schistosoma mansoni NAD-dependent protein deacetylase IC50 23100.0 nM 10.1021/acs.jmedchem.9b00638
Schistosoma mansoni NAD-dependent protein deacetylase IC50 420000.0 nM 10.1021/acs.jmedchem.9b00638
Schistosoma mansoni NAD-dependent protein deacetylase Inhibition nan % 10.1021/acs.jmedchem.9b00638
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 2.902 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1289 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.1 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 3.91 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.01634 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 11.51 % 10.6019/CHEMBL4513141
Toxoplasma gondii Toxoplasma gondii IC50 50000000.0 nM 10.1021/acs.jmedchem.6b01595
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 736940.0 nM 10.6019/CHEMBL3392926
Trypanosoma cruzi Trypanosoma cruzi EC50 25800000.0 nM 10.1021/acs.jmedchem.6b01595
Trypanosoma cruzi Trypanosoma cruzi IC50 736940.0 nM 10.6019/CHEMBL3392926
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Keratinocyte FC 4.1 None 10.1016/j.bmc.2012.04.029
None Molecular identity unknown FC 1.8 None 10.1016/j.bmc.2012.04.029
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 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) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 6.3 % 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 NON-PROTEIN TARGET IC50 245650.0 nM 10.6019/CHEMBL3392926
None NON-PROTEIN TARGET IC50 736940.0 nM 10.6019/CHEMBL3392926
None NON-PROTEIN TARGET Potency 8.4 nM None
None NON-PROTEIN TARGET Potency 11.9 nM None
None NON-PROTEIN TARGET Potency 13.3 nM None
None No relevant target LogP -0.37 None 10.1016/j.ejmech.2007.05.007
None Unchecked Ac50 1.259 uM None
None Unchecked Ac50 3.162 uM None
None Unchecked AC50 1258.9 nM None
None Unchecked AC50 3162.3 nM None
None Unchecked Activity 5.0 % 10.1021/jm500838d
None Unchecked Activity 70.0 % 10.1021/jm500838d
None Unchecked Hepatotoxicity (acute) 2.0 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 IC50 10000.0 nM None
None Unchecked IC50 33330.0 nM None
None Unchecked IC50 40000.0 nM None
None Unchecked IC50 51000.0 nM 10.1021/acs.jmedchem.6b01595
None Unchecked IC50 51200.0 nM 10.1016/j.ejmech.2012.11.014
None Unchecked IC50 3900000.0 nM 10.1021/np50030a005
None Unchecked IC50 nan None None
None Unchecked Ki nan None None
None Unchecked Potency 501.2 nM None
None Unchecked Ratio IC50 0.11 None 10.1016/j.bmcl.2009.08.028
None Unchecked Ratio IC50 0.14 None 10.1016/j.bmcl.2009.08.028
None Unchecked Selectivity ratio 25.0 None 10.1021/jm060394q

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000571 *NC(=O)[C@H](Cc1cn([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(CC[C@@H](C(N)=O)[N+](C)(C)C)n1)NC(*)=O.NC(=O)c1cccnc1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR148543
AKRT000616 *N[C@@H](CC1=NC(CC[C@@H](C(N)=O)[N+](C)(C)C)[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1)C(*)=O.NC(=O)c1cccnc1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR176004
AKRT000652 *N[C@@H](CCCNC(=N)N)C(*)=O>>NC(=O)c1cccnc1 2.4.2.31-RXN
AKRT000654 *N[C@@H](CCCNC(=N)NC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(*)=O.NC(=O)c1cccnc1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR184510
AKRT004328 CC(=O)O[C@H]1C(O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O.NC(=O)c1cccnc1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR183468
AKRT007893 CCCCCC(=O)NCCCC[C@H](NC)C(C)=O>>NC(=O)c1cccnc1 70639
AKRT010798 CN[C@@H](CC(=O)O)C(C)=O>>NC(=O)c1cccnc1 54424
AKRT010802 CN[C@@H](CC(N)=O)C(C)=O>>NC(=O)c1cccnc1 58228
AKRT014632 C[SAH].NC(=O)c1cccnc1>>C[n+]1cccc(C(N)=O)c1 R01269
AKRT015263 Cc1nc(C(=O)O)sc1CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NC(=O)c1cccnc1>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR177953
AKRT015800 N#Cc1cccnc1>>NC(=O)c1cccnc1 R313-RXN
AKRT016311 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 MNXR133359
AKRT017227 NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 RXN-8441
AKRT017228 NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O None
AKRT017246 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 NMNNUCLEOSID-RXN
AKRT017247 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O None
AKRT017264 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 RXN-15025
AKRT017273 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 54884
AKRT017275 NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 68792
AKRT017286 NC(=O)c1cccnc1.Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 RXN-13872
AKRT017287 NC(=O)c1cccnc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR151436
AKRT017288 NC(=O)c1cccnc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>*O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)O[C@H]1n1cnc2c(N)ncnc21 MNXR175593
AKRT017289 NC(=O)c1cccnc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3OP(=O)(O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR186100
AKRT017290 NC(=O)c1cccnc1.O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MNXR145786
AKRT017291 NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MNXR179382
AKRT017292 NC(=O)c1cccnc1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 2.4.2.12-RXN
AKRT017293 NC(=O)c1cccnc1.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 R02294
AKRT017294 NC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MNXR136633
AKRT017295 NC(=O)c1cccnc1>>*N[C@@H](CCCNC(=N)N)C(*)=O MNXR183704
AKRT017296 NC(=O)c1cccnc1>>N=C(N)NCCC[C@H](N)C(=O)O MNXR134220
AKRT017297 NC(=O)c1cccnc1>>O=C(O)c1cccnc1 NICOTINAMID-RXN
AKRT023331 O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1>>NC(=O)c1cccnc1 MNXR159794
AKRT023379 O=C(O)c1cccnc1>>NC(=O)c1cccnc1 R00119