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name Structure Reference Source Properties Activities Metabolism

Adenine; 9H-form 

AlkaPlorer ID: AK001312

Synonym: None

IUPAC Name: 7H-purin-6-amine

Structure

SMILES: NC1=C2N=CN=C2NC=N1

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InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

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InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Fritillaria taipaiensis Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Panax ginseng Panax Araliaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Scabiosa comosa Scabiosa Caprifoliaceae Dipsacales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bupleurum scorzonerifolium Bupleurum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Gymnopus androsaceus Gymnopus Omphalotaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Hordeum vulgare Hordeum Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Arisaema amurense Arisaema Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces erythrochromogenes Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Arisaema erubescens Arisaema Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ginkgo biloba Ginkgo Ginkgoaceae Ginkgoales Ginkgoopsida Streptophyta Viridiplantae Eukaryota
Allium tuberosum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ophiocordyceps sinensis Ophiocordyceps Ophiocordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota
Plantago depressa Plantago Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brodiaea californica Brodiaea Asparagaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Penicillium meleagrinum Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Streptomyces noursei Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Vernonanthura pinguis Vernonanthura Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Melanothamnus afaqhusainii Melanothamnus Rhodomelaceae Ceramiales Florideophyceae Rhodophyta None Eukaryota
Typha angustifolia Typha Typhaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Clostridium butyricum Clostridium Clostridiaceae Eubacteriales Clostridia Bacillota None Bacteria
Euryale ferox Euryale Nymphaeaceae Nymphaeales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tussilago farfara Tussilago Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Daphnia magna Daphnia Daphniidae Diplostraca Branchiopoda Arthropoda Metazoa Eukaryota
Methanosarcina barkeri Methanosarcina Methanosarcinaceae Methanosarcinales Methanomicrobia Euryarchaeota None Archaea
Lethasterias fusca Lethasterias Asteriidae Forcipulatida Asteroidea Echinodermata Metazoa Eukaryota
Pinellia pedatisecta Pinellia Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Astragalus sinicus Astragalus Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cyberlindnera jadinii Cyberlindnera Phaffomycetaceae Saccharomycetales Saccharomycetes Ascomycota Fungi Eukaryota
Typha orientalis Typha Typhaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lepidophorum repandum Lepidophorum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cycas revoluta Cycas Cycadaceae Cycadales Cycadopsida Streptophyta Viridiplantae Eukaryota
Paratinospora sagittata Paratinospora Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces vinaceusdrappus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Himantoglossum hircinum Himantoglossum Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Euphorbia sieboldiana Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Chaetomella raphigera Chaetomella Chaetomellaceae Chaetomellales Leotiomycetes Ascomycota Fungi Eukaryota
Rhododendron campylocarpum Rhododendron Ericaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Plagiomnium cuspidatum Plagiomnium Mniaceae Bryales Bryopsida Streptophyta Viridiplantae Eukaryota
Panzerina lanata Panzerina Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vismia orientalis Vismia Hypericaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Gastrodia elata Gastrodia Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Crotalaria lachnosema Crotalaria Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium stipitatum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dendroctonus frontalis Dendroctonus Curculionidae Coleoptera Insecta Arthropoda Metazoa Eukaryota
Tsuga diversifolia Tsuga Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Zingiber officinale Zingiber Zingiberaceae Zingiberales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angylocalyx braunii Angylocalyx Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota
Populus yunnanensis Populus Salicaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Typha angustata Typha Typhaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fritillaria unibracteata Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Vigna umbellata Vigna Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Stachyurus himalaicus Stachyurus Stachyuraceae Crossosomatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ganoderma lucidum Ganoderma Polyporaceae Polyporales Agaricomycetes Basidiomycota Fungi Eukaryota
Narthecium asiaticum Narthecium Nartheciaceae Dioscoreales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rhodanthe maryonii Rhodanthe Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Penicillium chrysogenum Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Cyathula tomentosa Cyathula Amaranthaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Glycine max Glycine Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angiopteris evecta Angiopteris Marattiaceae Marattiales Polypodiopsida Streptophyta Viridiplantae Eukaryota
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria
Spartium junceum Spartium Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rehmannia glutinosa Rehmannia Orobanchaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bupleurum chinense Bupleurum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Passiflora foetida Passiflora Passifloraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Myristica malabarica Myristica Myristicaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Abies alba Abies Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota
Carthamus tinctorius Carthamus Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Morus alba Morus Moraceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lindera sericea Lindera Lauraceae Laurales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Veronica persica Veronica Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Passiflora edulis Passiflora Passifloraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fritillaria delavayi Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucurbita moschata Cucurbita Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angelica sinensis Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sinomenium acutum Sinomenium Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tinospora capillipes Tinospora Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Stephania tetrandra Stephania Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cucumis myriocarpus Cucumis Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Eucalyptus kitsoniana Eucalyptus Myrtaceae Myrtales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Portulaca oleracea Portulaca Portulacaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tapinella panuoides Tapinella Tapinellaceae Boletales Agaricomycetes Basidiomycota Fungi Eukaryota
Euphorbia antiquorum Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Saccharomyces cerevisiae Saccharomyces Saccharomycetaceae Saccharomycetales Saccharomycetes Ascomycota Fungi Eukaryota
Artemisia argentea Artemisia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pinellia ternata Pinellia Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Asphodeline damascena Asphodeline Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Juglans regia Juglans Juglandaceae Fagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces tsukubensis Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Scapania aequiloba Scapania Scapaniaceae Jungermanniales Jungermanniopsida Streptophyta Viridiplantae Eukaryota
Fritillaria cirrhosa Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Exochorda giraldii Exochorda Rosaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ganoderma sinense Ganoderma Polyporaceae Polyporales Agaricomycetes Basidiomycota Fungi Eukaryota
Arisaema heterophyllum Arisaema Araceae Alismatales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bombus pascuorum Bombus Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota
Nelumbo nucifera Nelumbo Nelumbonaceae Proteales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces sp. Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Fritillaria przewalskii Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Fritillaria verticillata Fritillaria Liliaceae Liliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Solanum melongena Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Laurencia pacifica Laurencia Rhodomelaceae Ceramiales Florideophyceae Rhodophyta None Eukaryota
Bupleurum falcatum Bupleurum Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Archidendron lucidum Archidendron Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Plantago asiatica Plantago Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tripterygium regelii Tripterygium Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 135.13

TPSA？: 80.48

MolLogP？: -0.1132999999999999

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agaricus bisporus Tyrosinase Inhibition 11.0 % 10.1021/jm101266s
Bacillus anthracis Anthrax lethal factor Inhibition 16.0 % 10.1021/jm101266s
Homo sapiens A498 GI50 7144.96 nM None
Homo sapiens A549 GI50 91411.32 nM None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Arachidonate 5-lipoxygenase Inhibition 9.0 % 10.1021/jm101266s
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens CAKI-1 GI50 73282.45 nM None
Homo sapiens cAMP-dependent protein kinase (PKA) Inhibition 14.0 % 10.1021/jm0408767
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens CCRF-CEM GI50 40457.59 nM None
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens c-Jun N-terminal kinase 1 Inhibition 0.0 % 10.1021/jm0408767
Homo sapiens c-Jun N-terminal kinase 1 Inhibition 33.0 % 10.1021/jm200349b
Homo sapiens c-Jun N-terminal kinase 2 Inhibition 0.0 % 10.1021/jm0408767
Homo sapiens COLO 205 GI50 162181.01 nM None
Homo sapiens Cyclin-dependent kinase 1 IC50 200000.0 nM 10.1021/jm960666x
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 3A4 IC50 10000.0 nM None
Homo sapiens Cytosolic purine 5'-nucleotidase Inhibition 19.0 % 10.1021/acs.jmedchem.5b01616
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DLD-1 GI50 135207.26 nM None
Homo sapiens DMS-114 GI50 84139.51 nM None
Homo sapiens DMS-273 GI50 81096.11 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 8.9 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 14000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dual specificity mitogen-activated protein kinase kinase 1 Inhibition 9.0 % 10.1021/jm0408767
Homo sapiens EKVX GI50 80909.59 nM None
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Epidermal growth factor receptor erbB1 Inhibition 11.0 % 10.1021/jm200349b
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Focal adhesion kinase 1 Inhibition 5.0 % 10.1021/jm200349b
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 Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glycogen synthase kinase-3 beta Inhibition 0.0 % 10.1021/jm0408767
Homo sapiens Glycogen synthase kinase-3 beta Inhibition 57.0 % 10.1021/jm200349b
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 56234.1 nM None
Homo sapiens HCC 2998 GI50 124738.35 nM None
Homo sapiens HCT-116 GI50 250034.54 nM None
Homo sapiens HCT-15 GI50 97949.0 nM None
Homo sapiens Heat shock protein HSP 90-beta IC50 4000000.0 nM 10.1021/jm900357y
Homo sapiens HepG2 Potency 35481.3 nM None
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -1.89 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 2.43 % 10.6019/CHEMBL4808148
Homo sapiens HL-60 GI50 36559.48 nM None
Homo sapiens HOP-18 GI50 108893.01 nM None
Homo sapiens HOP-62 GI50 58884.37 nM None
Homo sapiens HOP-92 GI50 146217.72 nM None
Homo sapiens HT-29 GI50 120503.59 nM None
Homo sapiens IGROV-1 GI50 250034.54 nM None
Homo sapiens Inhibitor of nuclear factor kappa B kinase beta subunit Inhibition 22.0 % 10.1021/jm200349b
Homo sapiens Insulin-like growth factor I receptor Inhibition 44.0 % 10.1021/jm200349b
Homo sapiens K562 GI50 247742.21 nM None
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens KM12 GI50 152756.61 nM None
Homo sapiens KM-20L2 GI50 250034.54 nM None
Homo sapiens Leucine-rich repeat serine/threonine-protein kinase 2 IC50 15809.0 nM 10.1021/acs.jmedchem.1c00720
Homo sapiens Leucine-rich repeat serine/threonine-protein kinase 2 Ki 6715.0 nM 10.1021/acs.jmedchem.1c00720
Homo sapiens LOX IMVI GI50 139958.73 nM None
Homo sapiens M19-MEL GI50 141253.75 nM None
Homo sapiens Malme-3M GI50 100925.29 nM None
Homo sapiens MAP kinase-activated protein kinase 2 Inhibition 80.0 % 10.1021/jm200349b
Homo sapiens MAP kinase ERK1 Inhibition 3.0 % 10.1021/jm0408767
Homo sapiens MAP kinase ERK2 Inhibition 17.0 % 10.1021/jm0408767
Homo sapiens MAP kinase p38 alpha Inhibition 7.0 % 10.1021/jm0408767
Homo sapiens MAP kinase p38 alpha Inhibition 24.0 % 10.1021/jm200349b
Homo sapiens Matrix metalloproteinase-1 Inhibition 17.0 % 10.1021/jm101266s
Homo sapiens Matrix metalloproteinase-2 Inhibition -1.0 % 10.1021/jm101266s
Homo sapiens Matrix metalloproteinase 3 Inhibition 10.0 % 10.1021/jm101266s
Homo sapiens Matrix metalloproteinase 8 Inhibition 9.0 % 10.1021/jm101266s
Homo sapiens Matrix metalloproteinase 9 Inhibition -3.0 % 10.1021/jm101266s
Homo sapiens MCF7 GI50 21281.39 nM None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mitogen-activated protein kinase kinase kinase 5 Inhibition 88.0 % 10.1021/jm200349b
Homo sapiens MOLT-4 GI50 19319.68 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens MT4 IC50 12000.0 nM 10.1016/s0960-894x(04)00205-7
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens NCI/ADR-RES GI50 46238.1 nM None
Homo sapiens NCI-H226 GI50 111173.17 nM None
Homo sapiens NCI-H23 GI50 81470.43 nM None
Homo sapiens NCI-H322M GI50 116144.86 nM None
Homo sapiens NCI-H460 GI50 26977.39 nM None
Homo sapiens NCI-H522 GI50 50699.07 nM None
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 29092.9 nM None
Homo sapiens OVCAR-3 GI50 130617.09 nM None
Homo sapiens OVCAR-4 GI50 126473.63 nM None
Homo sapiens OVCAR-5 GI50 250034.54 nM None
Homo sapiens OVCAR-8 GI50 105438.69 nM None
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens PI3-kinase p110-alpha subunit Inhibition 45.0 % 10.1021/jm200349b
Homo sapiens PI3-kinase p110-delta subunit Inhibition 68.0 % 10.1021/jm200349b
Homo sapiens PI3-kinase p110-gamma subunit Inhibition 66.0 % 10.1021/jm200349b
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 Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 2511.9 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha Inhibition 6.0 % 10.1021/jm0408767
Homo sapiens Pyruvate dehydrogenase kinase isoform 1 Inhibition 77.0 % 10.1021/jm200349b
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Inhibition 3.0 % 10.1021/jm200349b
Homo sapiens Receptor protein-tyrosine kinase erbB-4 Inhibition 9.0 % 10.1021/jm200349b
Homo sapiens Rho-associated protein kinase 1 Inhibition 28.0 % 10.1021/jm0408767
Homo sapiens Rho-associated protein kinase 1 Inhibition 80.0 % 10.1021/jm200349b
Homo sapiens RPMI-8226 GI50 167880.4 nM None
Homo sapiens RXF 393 GI50 30130.06 nM None
Homo sapiens Serine/threonine-protein kinase AKT Inhibition 0.0 % 10.1021/jm0408767
Homo sapiens Serine/threonine-protein kinase AKT Inhibition 20.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase AKT2 Inhibition 7.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase Aurora-A Inhibition 90.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase Aurora-B Inhibition 99.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase B-raf Inhibition 63.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase PAK 2 Inhibition 36.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase PIM1 Inhibition 20.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase RAF Inhibition 14.0 % 10.1021/jm0408767
Homo sapiens Serine/threonine-protein kinase RIPK2 Inhibition 11.0 % 10.1021/jm200349b
Homo sapiens Serine/threonine-protein kinase Sgk1 Inhibition 76.0 % 10.1021/jm200349b
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens SF-268 GI50 128528.67 nM None
Homo sapiens SF-295 GI50 107894.67 nM None
Homo sapiens SF-539 GI50 49659.23 nM None
Homo sapiens SK-MEL-2 GI50 250034.54 nM None
Homo sapiens SK-MEL-28 GI50 243220.4 nM None
Homo sapiens SK-MEL-5 GI50 96605.09 nM None
Homo sapiens SK-OV-3 GI50 250034.54 nM None
Homo sapiens SN12C GI50 96161.23 nM None
Homo sapiens SN12K1 GI50 213304.49 nM None
Homo sapiens SNB-19 GI50 120781.38 nM None
Homo sapiens SNB-75 GI50 121059.81 nM None
Homo sapiens SNB-78 GI50 113762.73 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 90.14 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 81.98 % 10.1124/mol.112.084152
Homo sapiens SW-620 GI50 230674.72 nM None
Homo sapiens TAR DNA-binding protein 43 Potency 14125.4 nM None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tumor susceptibility gene 101 protein Potency 89125.1 nM None
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase FES Inhibition 20.0 % 10.1021/jm200349b
Homo sapiens Tyrosine-protein kinase ITK/TSK Inhibition 87.0 % 10.1021/jm200349b
Homo sapiens Tyrosine-protein kinase JAK3 Inhibition 78.0 % 10.1021/jm200349b
Homo sapiens Tyrosine-protein kinase LCK Inhibition 19.0 % 10.1021/jm0408767
Homo sapiens Tyrosine-protein kinase SYK Inhibition 56.0 % 10.1021/jm200349b
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 32642.7 nM None
Homo sapiens U-251 GI50 107646.52 nM None
Homo sapiens UACC-257 GI50 199986.19 nM None
Homo sapiens UACC-62 GI50 48083.93 nM None
Homo sapiens UO-31 GI50 129419.58 nM None
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Xanthine dehydrogenase IC50 10890.0 nM 10.1016/j.bmc.2007.03.010
Homo sapiens Xanthine dehydrogenase Inhibition 61.3 % 10.1016/j.bmc.2007.03.010
Homo sapiens XF498 GI50 9397.23 nM None
Mus musculus Nitric oxide synthase, inducible Inhibition 6.0 % 10.1021/jm101266s
Mus musculus P388 GI50 64863.44 nM None
Mus musculus P388/ADR GI50 79250.13 nM None
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Ca2+/calmodulin-dependent protein kinase II (CaM kinase II) Inhibition 0.0 % 10.1021/jm0408767
Rattus norvegicus c-Jun N-terminal kinase 3 Inhibition 10.0 % 10.1021/jm0408767
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.81 % 10.6019/CHEMBL4495564
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 27.9 % 10.21203/rs.3.rs-23951/v1
Streptomyces avidinii Streptavidin Activity nan None 10.1016/j.bmcl.2012.09.088
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None No relevant target Log S -2.18 None 10.1016/s0960-894x(00)00172-4
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 39810.7 nM None
None Unchecked Activity nan None 10.1021/jm9006356
None Unchecked IC50 100.0 ug.mL-1 10.1021/np50077a014
None Unchecked IC50 8290.0 nM 10.1021/jm9006356
None Unchecked IC50 445000.0 nM 10.1021/acs.jmedchem.7b01066
None Unchecked IC50 12900000.0 nM 10.1016/j.bmcl.2009.11.017
None Unchecked IC50 15800000.0 nM 10.1016/j.bmcl.2009.11.017
None Unchecked Inhibition 35.0 % 10.1021/jm9006356
None Unchecked Inhibition 88.0 % 10.1016/s0960-894x(98)00095-x
None Unchecked Inhibition 89.0 % 10.1016/s0960-894x(98)00095-x
None Unchecked Inhibition 99.0 % 10.1016/s0960-894x(98)00095-x
None Unchecked Inhibition nan % 10.1021/jm9006356
None Unchecked Kd 90000000.0 nM 10.1021/jm900728u
None Unchecked Ki 29.2 nM 10.1021/jm9006356
None Unchecked Ki 47.1 nM 10.1021/jm9006356
None Unchecked Ki 280.0 nM 10.1021/jm401530a
None Unchecked Ki 7000.0 nM 10.1016/j.ejmech.2018.06.038
None Unchecked Ratio Ki 1.6 None 10.1021/jm9006356

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000819 *OP(=O)(O)OC[C@H]1O[C@@H](O)C[C@@H]1OP(=O)(O)O*.Nc1ncnc2[nH]cnc12>>*OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)O* MNXR186996
AKRT000881 *OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O*>>Nc1ncnc2[nH]cnc12 MNXR187026
AKRT001334 C/C(=C/CNc1ncnc2[nH]cnc12)CO>>Nc1ncnc2[nH]cnc12 RXN-4662
AKRT001360 C/C(=C\CNc1ncnc2[nH]cnc12)CO>>Nc1ncnc2[nH]cnc12 RXN-4661
AKRT004995 CC(C)=CC=O.Nc1ncnc2[nH]cnc12>>CC(C)=CCNc1ncnc2[nH]cnc12 MNXR125739
AKRT005170 CC(C)=CCNc1ncnc2[nH]cnc12>>Nc1ncnc2[nH]cnc12 R05708
AKRT005192 CC(C)=CCNc1ncnc2nc[nH]c12>>Nc1ncnc2[nH]cnc12 RXN-4621
AKRT006453 CC(CCC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C>>Nc1ncnc2[nH]cnc12 RXN-13529
AKRT010349 CCn1cnc2nc[nH]c2c1=N>>Nc1ncnc2nc[nH]c12 enzymemap_10869
AKRT010350 CCn1cnc2ncnc-2c1N>>Nc1ncnc2[nH]cnc12 MNXR177771
AKRT010965 CNc1ncnc2nc[nH]c12>>Nc1ncnc2nc[nH]c12 enzymemap_10832
AKRT012623 CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>Nc1ncnc2[nH]cnc12 5-METHYLTHIOADENOSINE-PHOSPHORYLASE-RXN
AKRT014074 C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>Nc1ncnc2[nH]cnc12 RXN-14304
AKRT014537 C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>Nc1ncnc2[nH]cnc12 RXN0-1342
AKRT015556 Cn1cnc2nc[nH]c2c1=N>>Nc1ncnc2nc[nH]c12 enzymemap_10831
AKRT015558 Cn1cnc2ncnc-2c1N>>Nc1ncnc2[nH]cnc12 RXN0-984
AKRT021024 Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.Nc1ncnc2[nH]cnc12>>Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131621
AKRT021551 Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.Nc1ncnc2[nH]cnc12>>Nc1nc2[nH]cnc2c(=O)[nH]1 MNXR131626
AKRT021552 Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.Nc1ncnc2[nH]cnc12>>Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131626
AKRT021614 Nc1ncnc2[nH]cnc12.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>Nc1ncnc2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c12 RXN-19295
AKRT021615 Nc1ncnc2[nH]cnc12.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O ADENPRIBOSYLTRAN-RXN
AKRT021616 Nc1ncnc2[nH]cnc12.O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNXR195006
AKRT021617 Nc1ncnc2[nH]cnc12.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1>>Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 R02557
AKRT021618 Nc1ncnc2[nH]cnc12.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ADENPHOSPHOR-RXN
AKRT021619 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RXN-22628
AKRT021620 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-22628
AKRT021621 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131047
AKRT021622 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2nc[nH]c12 MNXR131047
AKRT021623 Nc1ncnc2[nH]cnc12.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MNXR131902
AKRT021624 Nc1ncnc2[nH]cnc12.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 MNXR131902
AKRT021625 Nc1ncnc2[nH]cnc12>>Nc1nc(=O)[nH]c2[nH]cnc12 RXN-15139
AKRT021626 Nc1ncnc2[nH]cnc12>>Nc1nc(=O)[nH]c2nc[nH]c12 MNXR187601
AKRT021627 Nc1ncnc2[nH]cnc12>>Nc1ncnc2[nH]c(=O)[nH]c12 R12987
AKRT021628 Nc1ncnc2[nH]cnc12>>O=c1[nH]cnc2[nH]cnc12 R01244
AKRT021629 Nc1ncnc2[nH]cnc12>>O=c1[nH]cnc2nc[nH]c12 ADENINE-DEAMINASE-RXN
AKRT021660 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 RXN-12346
AKRT021662 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 RXN-11715
AKRT021663 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 RXN-11743
AKRT021673 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12>>Nc1ncnc2[nH]cnc12 RXN-22628
AKRT021677 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 ADENOSINE-NUCLEOSIDASE-RXN
AKRT021722 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 AMP-NUCLEOSID-RXN
AKRT022098 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 2.7.8.25-RXN
AKRT022212 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2[nH]cnc12 ADENOSYLHOMOCYSTEINE-NUCLEOSIDASE-RXN
AKRT022216 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>Nc1ncnc2[nH]cnc12 DEOXYADENPHOSPHOR-RXN
AKRT022228 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1>>Nc1ncnc2[nH]cnc12 57824
AKRT022259 Nc1ncnc2nc[nH]c12.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1>>Nc1ncnc2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c12 enzymemap_38632
AKRT024857 ONc1ncnc2nc[nH]c12>>Nc1ncnc2[nH]cnc12 RXN0-7398