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name Structure Reference Source Properties Activities Metabolism

Acetylcysteine

AlkaPlorer ID: AK011992

Synonym: None

IUPAC Name: (2R)-2-acetamido-3-sulfanylpropanoic acid

Structure

SMILES: C/C(O)=N/[C@@H](CS)C(=O)O

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InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

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InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N

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Properties Information

Molecule Weight: 163.198

TPSA？: 69.89

MolLogP？: 0.3458

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 35481.3 nM None
Drosophila Drosophila Activity 67.0 % 10.1038/nchembio.78
Enterococcus faecium Enterococcus faecium MBC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Enterococcus faecium Enterococcus faecium MBC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Enterococcus faecium Enterococcus faecium MBEC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Enterococcus faecium Enterococcus faecium MBEC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Escherichia coli Escherichia coli Activity nan None 10.1021/jm501844d
Escherichia coli Escherichia coli FC 1.0 None 10.1021/jm501844d
Escherichia coli Escherichia coli FC 2.0 None 10.1021/jm501844d
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 10000.0 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 15-lipoxygenase Potency 25.1 nM None
Homo sapiens Ataxin-2 Potency 11220.2 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 1412.5 nM None
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 acid receptor FXR Potency 28183.8 nM None
Homo sapiens Bloom syndrome protein Potency 1000.0 nM None
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cerebroside-sulfatase Potency 37933.0 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 Cyclooxygenase-2 AC50 2400.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Potency 20.6 nM None
Homo sapiens Dopamine D1 receptor Potency 5804.5 nM None
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DU-145 Ratio 0.8 None 10.1016/j.bmcl.2018.05.025
Homo sapiens ECa-109 cell line Activity 0.2 % 10.1016/j.ejmech.2020.112789
Homo sapiens ECa-109 cell line Activity 4.5 % 10.1016/j.ejmech.2020.112789
Homo sapiens ECa-109 cell line Activity 4.8 % 10.1016/j.ejmech.2020.112789
Homo sapiens ECa-109 cell line Activity 6.4 % 10.1016/j.ejmech.2020.112789
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Fibroblast Activity 6.4 % 10.1021/acs.jnatprod.9b01030
Homo sapiens Fibroblast Activity 18.5 % 10.1021/acs.jnatprod.9b01030
Homo sapiens Fibroblast Activity 72.7 % 10.1021/acs.jnatprod.9b01030
Homo sapiens Fibroblast Activity 74.1 % 10.1021/acs.jnatprod.9b01030
Homo sapiens Fibroblast Activity 109.7 % 10.1021/acs.jnatprod.9b01030
Homo sapiens Flap endonuclease 1 Potency 26679.5 nM None
Homo sapiens Geminin Potency 259.3 nM None
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 Glucocorticoid receptor Potency 2.8 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 50118.7 nM None
Homo sapiens HaCaT Activity 1.0 % 10.1016/j.bmc.2017.03.069
Homo sapiens HCT-116 Activity 0.7 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HCT-116 Activity 1.1 % 10.1021/acs.jnatprod.5b00743
Homo sapiens HCT-116 Activity 1.21 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HCT-116 Activity 1.75 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HCT-116 Activity 1.86 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HCT-116 Activity 4.9 % 10.1021/acs.jnatprod.5b00743
Homo sapiens HCT-116 Activity 5.62 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HCT-116 Activity 6.0 % 10.1021/acs.jnatprod.5b00743
Homo sapiens HCT-116 Activity 8.5 % 10.1021/acs.jnatprod.5b00743
Homo sapiens HCT-116 Activity 85.6 % 10.1021/acs.jnatprod.5b00743
Homo sapiens HCT-116 Activity 91.82 % 10.1016/j.ejmech.2016.01.056
Homo sapiens HEK293 Potency 23099.9 nM None
Homo sapiens HepG2 Activity 1.9 % 10.1016/j.ejmech.2016.02.019
Homo sapiens HepG2 Activity 2.6 % 10.1016/j.ejmech.2016.02.019
Homo sapiens HepG2 Activity 6.6 % 10.1016/j.ejmech.2016.02.019
Homo sapiens HepG2 Activity nan None 10.1021/acs.jnatprod.9b00290
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 IC50 3160000.0 nM 10.1016/j.bmcl.2015.11.045
Homo sapiens Histone deacetylase 6 Inhibition -44.41 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.47 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 1412.5 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 8436.8 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 25118.9 nM None
Homo sapiens HL-60 Activity 1.56 % 10.1016/j.bmcl.2017.12.059
Homo sapiens HL-60 Activity 2.43 % 10.1016/j.bmcl.2017.12.059
Homo sapiens HL-60 Activity 2.52 % 10.1016/j.bmcl.2017.12.059
Homo sapiens HL-60 Activity 40.12 % 10.1016/j.bmcl.2017.12.059
Homo sapiens HL-60 Activity 57.36 % 10.1016/j.bmcl.2017.12.059
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 0.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Drugexcretion 30.0 % 10.1039/C7MD00409E
Homo sapiens Homo sapiens F 5.0 % 10.1039/C7MD00409E
Homo sapiens Homo sapiens T1/2 5.6 hr 10.1039/C7MD00409E
Homo sapiens Homo sapiens Untreated control 88.0 % 10.1021/jm980289j
Homo sapiens Homo sapiens Viscosity 27.0 % 10.1021/jm00145a011
Homo sapiens Homo sapiens Viscosity 31.0 % 10.1021/jm00145a011
Homo sapiens Homo sapiens Viscosity 38.0 % 10.1021/jm00145a011
Homo sapiens HUVEC Activity nan None 10.1016/j.ejmech.2012.07.016
Homo sapiens HUVEC IC50 10000000.0 nM 10.1039/C0MD00262C
Homo sapiens HUVEC Inhibition nan % 10.1016/j.ejmech.2012.07.016
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens L02 Activity 102.49 a.u. 10.1016/j.bmcl.2017.07.028
Homo sapiens L02 Activity nan None 10.1016/j.bmcl.2017.07.028
Homo sapiens L02 Activity nan None 10.1039/C7MD00409E
Homo sapiens L02 Survival 82.33 % 10.1016/j.bmcl.2017.07.028
Homo sapiens Lysine-specific demethylase 4A Potency 89125.1 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 25118.9 nM None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Microtubule-associated protein tau Potency 17782.8 nM None
Homo sapiens Microtubule-associated protein tau Potency 31622.8 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 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 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 Neutrophil Inhibition nan % 10.1021/acsmedchemlett.9b00142
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1021/jm2002348
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 4466.8 nM None
Homo sapiens PC-3 Activity 0.0 % 10.1016/j.ejmech.2016.06.019
Homo sapiens PC-3 Activity 0.87 % 10.1016/j.ejmech.2016.06.019
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Regulator of G-protein signaling 4 Potency 237.6 nM 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 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 3a (5-HT3a) 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 SH-SY5Y Activity 25.0 % 10.1016/j.bmc.2010.11.053
Homo sapiens SH-SY5Y Activity 33.0 % 10.1016/j.bmc.2010.11.040
Homo sapiens SH-SY5Y Activity 33.4 % 10.1021/jm901902w
Homo sapiens SH-SY5Y Activity 37.1 % 10.1016/j.bmcl.2019.08.026
Homo sapiens SH-SY5Y Activity 37.1 % 10.1016/j.bmcl.2020.127633
Homo sapiens SH-SY5Y Activity 37.1 % 10.1016/j.ejmech.2019.111913
Homo sapiens SH-SY5Y Activity 53.8 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 63.1 % 10.1016/j.bmc.2010.11.053
Homo sapiens SH-SY5Y Activity 67.6 % 10.1016/j.ejmech.2021.113426
Homo sapiens SH-SY5Y Activity 68.2 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 72.5 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 79.3 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 82.27 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 83.59 % 10.1016/j.ejmech.2021.113426
Homo sapiens SH-SY5Y Activity 84.3 % 10.1016/j.bmcl.2020.127633
Homo sapiens SH-SY5Y Activity 84.3 % 10.1016/j.bmcl.2021.128092
Homo sapiens SH-SY5Y Activity 84.73 % 10.1016/j.ejmech.2021.113426
Homo sapiens SH-SY5Y Activity 89.01 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 89.2 % 10.1016/j.bmcl.2014.11.068
Homo sapiens SH-SY5Y Activity 107.9 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 114.4 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 120.0 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity nan None 10.1016/j.bmc.2011.07.033
Homo sapiens SH-SY5Y Activity nan None 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y EC50 1680000.0 nM 10.1016/j.bmcl.2018.11.030
Homo sapiens SH-SY5Y Inhibition 35.0 % 10.1016/j.ejmech.2014.03.042
Homo sapiens SH-SY5Y Inhibition nan % 10.1016/j.ejmech.2021.113168
Homo sapiens Signal transducer and activator of transcription 3 Ratio 1.0 None 10.1016/j.bmcl.2018.05.025
Homo sapiens Solute carrier family 22 member 1 Inhibition 15.5 % 10.1021/jm8003152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 82.21 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 89.21 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 1584.9 nM None
Homo sapiens Thrombopoietin Potency 31622.8 nM None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid hormone receptor beta-1 Potency 562.3 nM None
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 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 Vitamin D receptor Potency 1122.0 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Activity nan None 10.1021/jm501844d
Klebsiella pneumoniae Klebsiella pneumoniae Activity nan None 10.1128/aac.00893-06
Klebsiella pneumoniae Klebsiella pneumoniae FC 2.0 None 10.1021/jm501844d
Mus musculus HT-22 Activity 17.0 % 10.1016/j.bmcl.2017.10.075
Mus musculus HT-22 Activity nan None 10.1016/j.bmcl.2017.10.075
Mus musculus HT-22 Activity nan None 10.1016/j.bmcl.2017.12.062
Mus musculus HT-22 Activity nan None 10.1016/j.bmcl.2018.11.042
Mus musculus HT-22 Activity nan None 10.1016/j.bmcl.2020.127058
Mus musculus HT-22 EC50 700000.0 nM 10.1021/acs.jnatprod.0c00756
Mus musculus Mus musculus Activity 20.0 % 10.1021/acs.jnatprod.9b00523
Mus musculus Mus musculus Activity nan None 10.1021/acs.jnatprod.9b00523
Mus musculus Mus musculus Activity nan None 10.1021/np100240y
Mus musculus Mus musculus Deaths 0.0 None 10.1021/jm00347a001
Mus musculus Mus musculus No. of animals 0.0 None 10.1021/jm00393a034
Mus musculus Mus musculus No. of animals 1.0 None 10.1021/jm00393a034
Mus musculus Mus musculus No. of animals 3.0 None 10.1021/jm00393a034
Mus musculus Mus musculus No. of animals 13.0 None 10.1021/jm00393a034
Mus musculus Mus musculus No. of animals with liver necrosis 2.0 None 10.1021/jm00347a001
Mus musculus Mus musculus No. of animals with liver necrosis 2.0 None 10.1021/jm00371a006
Mus musculus Mus musculus No. of animals with liver necrosis 15.0 None 10.1021/jm00347a001
Mus musculus Mus musculus No. of animals with liver necrosis 15.0 None 10.1021/jm00371a006
Mus musculus Mus musculus No. of survivors 17.0 48h 10.1021/jm00393a034
Mus musculus Mus musculus Survival 7.0 % 10.1016/j.ejmech.2016.06.017
Mus musculus Mus musculus Survival 17.0 None 10.1021/jm00371a006
Mus musculus Mus musculus Survival 94.0 % 10.1021/jm00393a034
Mus musculus RAW264.7 Inhibition nan % 10.1016/j.bmc.2022.116627
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1021/jm501844d
Pseudomonas aeruginosa Pseudomonas aeruginosa FC 4.0 None 10.1021/jm501844d
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 890.0 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
Rattus norvegicus H9c2 Activity 20.0 % 10.1021/jm301411g
Rattus norvegicus H9c2 Activity 25.2 % 10.1021/jm301411g
Rattus norvegicus H9c2 Activity nan None 10.1021/acs.jnatprod.2c00924
Rattus norvegicus H9c2 Activity nan None 10.1021/jm301411g
Rattus norvegicus Hepatocyte EC50 105600.0 nM 10.1016/j.ejmech.2018.01.011
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 12589.3 nM None
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Potency 31622.8 nM None
Rattus norvegicus PC-12 Activity 35.3 % 10.1016/j.bmcl.2016.11.070
Rattus norvegicus PC-12 Activity 35.3 % 10.1016/j.ejmech.2018.04.054
Rattus norvegicus PC-12 Activity 76.1 % 10.1021/np3008182
Rattus norvegicus PC-12 Activity nan None 10.1074/jbc.m603712200
Rattus norvegicus Peripheral myelin protein 22 Potency 40533.4 nM None
Rattus norvegicus Rattus norvegicus Activity 0.0 % 10.1021/jm00210a019
Rattus norvegicus Rattus norvegicus Activity 23.5 % 10.1128/aac.00001-09
Rattus norvegicus Rattus norvegicus Activity 23.6 % 10.1128/aac.00001-09
Rattus norvegicus Rattus norvegicus Activity 27.4 % 10.1128/aac.00001-09
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2016.08.043
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm00210a019
Rattus norvegicus Rattus norvegicus [GSH] 25.5 nM (10e6*cells)-1 10.1021/jm00393a034
Rattus norvegicus Rattus norvegicus [GSH] 45.8 nM (10e6*cells)-1 10.1021/jm00393a034
Rattus norvegicus Rattus norvegicus GSH level nan None 10.1021/jm00393a034
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None 10.1124/mol.60.5.1091
Rattus norvegicus Solute carrier family 22 member 6 Ki 2000000.0 nM 10.1124/mol.62.4.921
Rattus norvegicus Thoracic aorta Activity nan None 10.1021/jm101432z
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.12 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 26.89 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1287 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2321 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 -5.13 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.16 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.43 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.08157 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1128/aac.00893-06
Staphylococcus aureus Staphylococcus aureus MBC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Staphylococcus aureus Staphylococcus aureus MBC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Staphylococcus aureus Staphylococcus aureus MBEC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Staphylococcus aureus Staphylococcus aureus MBEC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Staphylococcus aureus Staphylococcus aureus Survival 51.3 % 10.1021/acs.jmedchem.7b01300
Staphylococcus aureus Staphylococcus aureus Survival 57.33 % 10.1016/j.ejmech.2017.12.090
Staphylococcus aureus Staphylococcus aureus Survival 60.7 % 10.1021/acs.jmedchem.7b00949
Staphylococcus aureus (strain Mu50 / ATCC 700699) 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) Survival 24.3 % 10.1021/acs.jmedchem.7b00949
Staphylococcus aureus (strain Mu50 / ATCC 700699) 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) Survival 53.0 % 10.1021/acs.jmedchem.7b01300
Staphylococcus aureus (strain MW2) Dehydrosqualene desaturase Survival 54.3 % 10.1021/acs.jmedchem.7b01300
Staphylococcus aureus (strain USA300) 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) Survival 52.0 % 10.1021/acs.jmedchem.7b01300
Staphylococcus epidermidis Staphylococcus epidermidis Activity nan None 10.1128/aac.00893-06
Staphylococcus epidermidis Staphylococcus epidermidis MBC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Staphylococcus epidermidis Staphylococcus epidermidis MBC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Staphylococcus epidermidis Staphylococcus epidermidis MBEC 2000.0 uM 10.1021/acs.jmedchem.5b02004
Staphylococcus epidermidis Staphylococcus epidermidis MBEC 2000.0 uM 10.1021/acs.jmedchem.7b01903
Sus scrofa LLC-PK1 Activity 89.4 % 10.1016/j.bmcl.2021.128256
Sus scrofa LLC-PK1 Activity nan None 10.1016/j.bmcl.2021.128256
Trypanosoma brucei 6-phospho-1-fructokinase Potency 26854.5 nM None
None ADMET CL 3.1 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET GSH 200.0 None 10.1016/s0960-894x(01)00171-8
None ADMET MRT 3.0 hr 10.1124/dmd.108.020479
None ADMET Papp 0.61 10'-6 cm/s 10.1039/C7MD00409E
None ADMET Papp 1.09 10'-6 cm/s 10.1039/C7MD00409E
None ADMET T1/2 5.5 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.55 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports nan None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 1.0 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 nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports nan None 10.2174/1570163043334794
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 4.8 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Molecular identity unknown Activity 2.66 % 10.1016/j.bmc.2011.05.054
None Molecular identity unknown Activity 12.33 % 10.1021/np4003355
None Molecular identity unknown Activity 20.18 % 10.1016/j.bmc.2011.05.054
None Molecular identity unknown Activity 29.18 % 10.1016/j.bmc.2011.05.054
None Molecular identity unknown Activity 44.41 % 10.1016/j.bmc.2011.05.054
None Molecular identity unknown Activity 55.78 % 10.1021/np4003355
None Molecular identity unknown Activity nan None 10.1016/j.bmcl.2013.01.038
None NON-PROTEIN TARGET Activity 2.4 None 10.1016/j.bmc.2010.01.057
None NON-PROTEIN TARGET Activity 17.2 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity 53.7 % 10.1016/j.ejmech.2015.08.057
None NON-PROTEIN TARGET Activity 96.3 % 10.1016/j.bmc.2011.07.021
None NON-PROTEIN TARGET Fu 0.17 None 10.1124/dmd.108.020479
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) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 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 28800000.0 nM 10.1021/jm2001663
None NON-PROTEIN TARGET IC50 29900000.0 nM 10.1021/jm2001663
None No relevant target EC50 27900.0 nM 10.1016/j.ejmech.2020.112593
None No relevant target EC50 28000.0 nM 10.1016/j.ejmech.2016.12.048
None No relevant target IC50 85000.0 nM 10.1016/j.bmcl.2017.12.049
None No relevant target K 0.5 10'3/M/s 10.1016/j.ejmech.2017.03.061
None No relevant target K 13.6 10'9/M/s 10.1016/j.ejmech.2017.03.061
None No relevant target K 19.3 10'5/M/s 10.1016/j.ejmech.2017.03.061
None No relevant target K 20.5 10'7/M/s 10.1016/j.ejmech.2017.03.061
None No relevant target -log(solubility) 4.61 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 4.91 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) 5.21 None 10.1016/j.bmcl.2015.02.013
None No relevant target -log(solubility) nan None 10.1016/j.bmcl.2015.02.013
None No relevant target pKa 9.52 None 10.1016/s0960-894x(00)00688-0
None No relevant target T1/2 10.9 hr 10.1021/jm00205a023
None No relevant target T1/2 12.8 hr 10.1021/jm00205a023
None Unchecked Ac50 0.7079 uM None
None Unchecked Ac50 0.7943 uM None
None Unchecked Ac50 11.22 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked Ac50 44.67 uM None
None Unchecked AC50 707.9 nM None
None Unchecked AC50 800.0 nM None
None Unchecked AC50 11220.2 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked AC50 44668.4 nM None
None Unchecked Activity 2.35 % 10.1016/j.bmcl.2016.08.043
None Unchecked Activity 10.12 % 10.1016/j.bmcl.2016.08.043
None Unchecked Activity 26.1 % 10.1016/j.bmc.2011.05.054
None Unchecked Activity 62.6 % 10.1039/C9MD00211A
None Unchecked Activity 66.4 % 10.1016/j.ejmech.2021.113168
None Unchecked Activity 69.5 % 10.1039/C9MD00211A
None Unchecked Activity 69.7 % 10.1016/j.ejmech.2021.113168
None Unchecked Activity 79.1 % 10.1039/C9MD00211A
None Unchecked Activity nan None 10.1016/j.bmc.2011.07.021
None Unchecked Activity nan None 10.1016/j.bmcl.2018.02.028
None Unchecked Delta Tm 1.1 degrees C 10.1021/jm501844d
None Unchecked FC 0.76 None 10.1016/j.ejmech.2021.113168
None Unchecked FC 4.0 None 10.1021/acs.jmedchem.6b00228
None Unchecked Hepatotoxicity (acute) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 1.0 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 20700.0 nM 10.1021/jm501844d
None Unchecked IC50 31000.0 nM 10.1016/j.bmcl.2007.02.008
None Unchecked IC50 100000000.0 nM 10.1021/jm00205a023
None Unchecked IC50 nan None 10.1021/jm501844d
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.6b00228
None Unchecked Inhibition nan % 10.1038/nchembio821
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Potency 2310.9 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 23099.9 nM None
None Unchecked Ratio IC50 1.04 None 10.1021/jm2001663
None Unchecked Survival 54.7 % 10.1021/acs.jmedchem.7b00949
None Unchecked Survival 57.0 % 10.1021/acs.jmedchem.7b00949

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001475 C/C=C/C1OC1C1OC1C1=NCCC=C1.CC(=O)N[C@@H](CS)C(=O)O>>C/C=C/C1OC1C(O)C(SC[C@H](NC(C)=O)C(=O)O)C1=NCCC=C1 RXN-18632
AKRT002743 CC(=O)N[C@@H](CS)C(=O)O.C[C@@H](O)C(=O)O>>CC(O)=NC(CSC(=O)C(C)O)C(=O)O MNXR172225
AKRT002744 CC(=O)N[C@@H](CS)C(=O)O.NCC(=O)O>>CC(=O)N[C@@H](CS)C(=O)NCC(=O)O enzymemap_90639
AKRT002745 CC(=O)N[C@@H](CS)C(=O)O.Nc1cc(C(=O)O)ccc1O.Nc1cc(C(=O)O)ccc1O>>CC(=O)N[C@@H](CSc1c2nc3cc(C(=O)O)ccc3oc-2cc(=O)c1N)C(=O)O RXN-15414
AKRT002746 CC(=O)N[C@@H](CS)C(=O)O.Nc1cc(C=O)ccc1O.Nc1cc(C=O)ccc1O>>CC(=O)N[C@@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)O RXN-13868
AKRT002747 CC(=O)N[C@@H](CS)C(=O)O>>CC(=O)O RXN-22642
AKRT002748 CC(=O)N[C@@H](CS)C(=O)O>>CC(=O)O.N[C@@H](CS)C(=O)O None
AKRT002749 CC(=O)N[C@@H](CS)C(=O)O>>N[C@@H](CS)C(=O)O RXN-22642
AKRT002750 CC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O>>CC(=O)N[C@@H](CS)C(=O)O RXN8J2-152
AKRT002751 CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O>>CC(=O)N[C@@H](CS)C(=O)O enzymemap_25118
AKRT004084 CC(=O)O.N[C@@H](CS)C(=O)O>>CC(=O)N[C@@H](CS)C(=O)O MNXR133729
AKRT004162 CC(=O)OCC[C@H](N)C(=O)O.CC(=O)N[C@@H](CS)C(=O)O>>CC(=O)N[C@@H](CSCC[C@H](N)C(=O)O)C(=O)O enzymemap_40622
AKRT004700 CC(=O)[CoA].N[C@@H](CS)C(=O)O>>CC(=O)N[C@@H](CS)C(=O)O MNXR103637
AKRT014555 C[SAH].CC(=O)N[C@@H](CS)C(=O)O>>CSC[C@H](NC(C)=O)C(=O)O enzymemap_27874