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name Structure Reference Source Properties Activities Metabolism

N-[(E)-[(2,6-dichlorophenyl)methylidene]amino]guanidine

AlkaPlorer ID: AK324338

Synonym: None

IUPAC Name: 2-[(Z)-(2,6-dichlorophenyl)methylideneamino]guanidine

Structure

SMILES: N=C(N)N/N=C/C1=C(Cl)C=CC=C1Cl

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InChI: InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+

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InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N

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Reference

PubChem CID: 5702063

CAS: 34817-44-2

NPASS: NPC487067

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 231.086

TPSA？: 74.26

MolLogP？: 1.8103700000000005

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition -12.8 % 10.6019/CHEMBL4296182
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 100000.0 nM None
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition -0.73 % 10.6019/CHEMBL4296182
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 -12.66 % 10.6019/CHEMBL4296182
Escherichia coli Escherichia coli Inhibition 13.45 % 10.6019/CHEMBL4296182
Escherichia coli K-12 Beta-lactamase AmpC Inhibition 83.0 % 10.1021/jm030191r
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 42.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 472.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 232.0 nM None
Homo sapiens Alpha-2a adrenergic receptor AC50 8.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 41.0 nM None
Homo sapiens Alpha-2a adrenergic receptor Ki 15.0 nM None
Homo sapiens Alpha-2b adrenergic receptor IC50 149.0 nM None
Homo sapiens Alpha-2b adrenergic receptor Ki 68.0 nM None
Homo sapiens Alpha-2c adrenergic receptor IC50 1106.0 nM None
Homo sapiens Alpha-2c adrenergic receptor Ki 161.0 nM 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 Ataxin-2 Potency 14125.4 nM 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 Beta-glucocerebrosidase Potency 28183.8 nM None
Homo sapiens Bile salt export pump IC50 343700.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Caco-2 logPapp -4.5 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -4.07 None 10.1016/j.bmc.2011.03.011
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 Chymotrypsin C Inhibition 5.0 % 10.1021/jm030191r
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 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
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 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
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 DNA-(apurinic or apyrimidinic site) lyase Potency 17782.8 nM None
Homo sapiens Dopamine D1 receptor AC50 8025.5 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 D1 receptor Potency 5804.5 nM None
Homo sapiens Dopamine D1 receptor Potency 14125.4 nM 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 10514.3 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 12817.7 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 14963.1 nM None
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HEK293 Potency 259.2 nM None
Homo sapiens HepG2 Potency 35481.3 nM None
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 HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens % absorbed 75.0 % 10.1021/jm001020e
Homo sapiens Homo sapiens Absorption 75.0 % 10.1021/jm970530e
Homo sapiens Homo sapiens Activity 0.8 % 10.1016/j.ejmech.2009.11.034
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 Malate dehydrogenase cytoplasmic Inhibition 20.0 % 10.1021/jm030191r
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 3205.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 1787.0 nM None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Mu opioid receptor AC50 5178.9 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 13645.8 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 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 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 FF receptor 1 Activity nan None 10.1021/jm9011998
Homo sapiens Neuropeptide FF receptor 2 Activity nan None 10.1021/jm9011998
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 Nischarin Ki 34.67 nM 10.1016/j.bmc.2008.06.051
Homo sapiens Nischarin Ki 34.7 nM 10.1016/j.bmc.2008.06.051
Homo sapiens Norepinephrine transporter AC50 8809.1 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 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 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 kinase mTOR Potency 2074.9 nM 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 603.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 392.0 nM None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 112.0 nM 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 97.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 62.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 204.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 107.0 nM 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 14600.2 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 Potency 14125.4 nM None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Solute carrier family 22 member 1 IC50 4850.0 nM 10.1021/acs.jmedchem.6b01317
Homo sapiens Survival motor neuron protein Potency 19952.6 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 22240.8 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 Trace amine-associated receptor 1 Activity 35.5 % 10.1039/C5MD00400D
Homo sapiens Trace amine-associated receptor 1 EC50 90.0 nM 10.1039/C5MD00400D
Homo sapiens Trace amine-associated receptor 1 EC50 3327.0 nM None
Homo sapiens Trace amine-associated receptor 1 IC50 1173.0 nM 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 Tyrosyl-DNA phosphodiesterase 1 Potency 18837.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 21136.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 23109.3 nM 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 13.62 % 10.6019/CHEMBL4296182
Mus musculus Mus musculus Activity 44.0 % 10.1016/j.ejmech.2016.02.048
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus ScN2a EC50 nan None 10.1021/jm061045z
Mus musculus ScN2a LD50 nan None 10.1021/jm061045z
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
Oryctolagus cuniculus Oryctolagus cuniculus Inhibition nan % 10.1021/jm00396a020
Oryctolagus cuniculus Oryctolagus cuniculus pC60 0.93 uM kg-1 10.1021/jm00370a011
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 13459.1 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 14.02 % 10.6019/CHEMBL4296182
Rattus norvegicus Adrenergic receptor alpha-1 IC50 450.0 nM 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-2 IC50 1.7 nM 10.1021/jm00370a011
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 391.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 158.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 1365.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 755.0 nM None
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 Activity 26.0 % 10.1021/jm00221a034
Rattus norvegicus Rattus norvegicus ID50 1.3 mg.kg-1 10.1021/jm00396a020
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 2068.0 nM None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 1181.0 nM 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 Saccharomyces cerevisiae Potency 25929.0 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 39.18 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score -0.01672 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 -0.17 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus Inhibition 5.03 % 10.6019/CHEMBL4296182
None ADMET Binding energy 12.3 kCal mol-1 10.1021/jm00378a021
None ADMET log10(%HIA +10) 1.954 None 10.1016/j.ejmech.2010.11.005
None ADMET logPapp -4.14 None 10.1124/dmd.111.041665
None ADMET log Pe -6.0 None 10.1021/jm061045z
None ADMET Log Pe -5.0 cm s-1 10.1021/jm001020e
None ADMET Log Pe -4.4 cm s-1 10.1021/jm001020e
None ADMET Log Pe,max -4.9 None 10.1021/jm001020e
None ADMET Log Po -4.6 None 10.1021/jm001020e
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 0.3 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value 0.9 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 0.6 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None No relevant target EC50 29940.0 nM None
None No relevant target IC50 29940.0 nM None
None No relevant target LogD 0.9 None 10.1021/jm001020e
None No relevant target LogD 1.67 None 10.1021/jm970530e
None No relevant target LogD 1.67 None 10.1124/dmd.111.041665
None No relevant target LogP -1.6 None 10.1021/jm001020e
None No relevant target Log PNalk -1.6 None 10.1021/jm048980b
None No relevant target Solubility 0.0 nM 10.1021/jm061045z
None Unchecked Activity nan None 10.1021/acs.jnatprod.0c01168
None Unchecked Activity nan None 10.1021/acs.jnatprod.9b00551
None Unchecked EC50 26000.0 nM 10.1021/acs.jnatprod.0c01168
None Unchecked EC50 26000.0 nM 10.1021/acs.jnatprod.9b00551
None Unchecked IC50 18.0 nM None
None Unchecked IC50 3591.0 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 1.933 nM 10.1016/j.bmc.2008.06.051
None Unchecked Ki 12.0 nM None
None Unchecked Ki 3276.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 18348.9 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Ratio pKi -1.254 None 10.1016/j.bmc.2008.06.051

Metabolism Information