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name Structure Reference Source Properties Activities Metabolism

Mesalamine

AlkaPlorer ID: AK077633

Synonym: None

IUPAC Name: 5-amino-2-hydroxybenzoic acid

Structure

SMILES: NC1=CC(C(=O)O)=C(O)C=C1

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InChI: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

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InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N

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Reference

PubChem CID: 4075

CAS: 35589-28-7

NPASS: NPC316574

COCONUT: CNP0079833

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 153.137

TPSA？: 83.55000000000001

MolLogP？: 0.6726000000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 6.42 % 10.6019/CHEMBL4513141
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 28183.8 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 44668.4 nM None
Candida albicans Candida albicans Inhibition 1.32 % 10.6019/CHEMBL4513141
Canis lupus familiaris MDCK Activity nan None 10.1021/jm3009844
Cavia porcellus Cavia porcellus Incidence 28.0 % 10.1021/jm00363a015
Cavia porcellus Cavia porcellus Incidence 83.0 % 10.1021/jm00363a015
Cavia porcellus Cavia porcellus Mean score 2.4 None 10.1021/jm00363a015
Cavia porcellus Cavia porcellus Weight loss 12.0 g 10.1021/jm00363a015
Cryptococcus neoformans Cryptococcus neoformans Inhibition 3.98 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 3.21 % 10.6019/CHEMBL4513141
Escherichia coli GroEL/GroES IC50 490.0 nM 10.1016/j.bmcl.2019.02.028
Escherichia coli GroEL/GroES IC50 6000.0 nM 10.1016/j.bmcl.2019.02.028
Escherichia coli GroEL/GroES Inhibition 49.0 % 10.1016/j.bmcl.2019.02.028
Escherichia coli GroEL/GroES Inhibition 87.0 % 10.1016/j.bmcl.2019.02.028
Escherichia coli K-12 Beta-lactamase AmpC Inhibition 5.0 % 10.1021/jm030191r
Escherichia coli (strain K12) 60 kDa chaperonin IC50 250000.0 nM 10.1016/j.bmcl.2019.02.028
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 3539.7 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 11220.2 nM None
Homo sapiens Acetylcholinesterase 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 Aldehyde dehydrogenase 1A1 Potency 8912.5 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 14988.9 nM None
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 Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Arachidonate 15-lipoxygenase Potency 15848.9 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 31622.8 nM None
Homo sapiens Ataxin-2 Potency 17782.8 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 3981.1 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 7079.5 nM None
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 381000.0 nM 10.1124/dmd.112.047068
Homo sapiens Breast cancer type 1 susceptibility protein Potency 15848.9 nM None
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity 109.0 % 10.1021/jm7015683
Homo sapiens Caspase-1 Potency 6309.6 nM None
Homo sapiens Caspase-1 Potency 12589.3 nM None
Homo sapiens Caspase-7 Potency 7943.3 nM None
Homo sapiens Caspase-7 Potency 25118.9 nM 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-2 IC50 7530.0 nM 10.1016/j.ejmech.2019.07.016
Homo sapiens Cystathionine gamma-lyase IC50 200000.0 nM 10.1021/acs.jmedchem.8b01720
Homo sapiens Cystine/glutamate transporter IC50 1000000.0 nM 10.1016/j.bmcl.2011.07.081
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 2C19 Potency 5011.9 nM None
Homo sapiens Cytochrome P450 2C9 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 2C9 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 3A4 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 3A4 Potency 39810.7 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 1995.3 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 7079.5 nM None
Homo sapiens DNA polymerase kappa Potency 1062.1 nM None
Homo sapiens DNA polymerase kappa Potency 5972.8 nM None
Homo sapiens Dopamine D1 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 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 10000.0 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 15848.9 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Glutaminase kidney isoform, mitochondrial Potency 15848.9 nM None
Homo sapiens HEK293 Activity 35.5 % 10.1016/j.bmc.2017.03.024
Homo sapiens HEK293 IC50 15000000.0 nM 10.1016/j.bmc.2017.03.024
Homo sapiens HERG 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 acetyltransferase GCN5 Potency 7943.3 nM None
Homo sapiens Histone deacetylase 6 Inhibition 0.62 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 2.81 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 3162.3 nM None
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 7.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens F 28.0 % 10.1021/jm901421c
Homo sapiens HSP60/HSP10 IC50 12000.0 nM 10.1016/j.bmcl.2019.02.028
Homo sapiens HT-29 IC50 20000000.0 nM 10.1016/j.ejmech.2020.113149
Homo sapiens HT-29 IC50 20400000.0 nM 10.1016/j.ejmech.2017.06.018
Homo sapiens HT-29 Inhibition 3.5 % 10.1039/C8MD00156A
Homo sapiens HT-29 Inhibition 3.7 % 10.1016/j.ejmech.2017.06.018
Homo sapiens HT-29 Inhibition 50.5 % 10.1039/C8MD00156A
Homo sapiens HT-29 Inhibition 52.8 % 10.1016/j.ejmech.2017.06.018
Homo sapiens HT-29 Inhibition nan % 10.1016/j.ejmech.2017.06.018
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 10000.0 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 3981.1 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 12589.3 nM None
Homo sapiens Monoamine oxidase A 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 Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pendrin Activity nan None 10.1016/j.bmc.2017.03.024
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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein-arginine deiminase type-4 IC50 10000000.0 nM 10.1016/j.bmc.2007.10.021
Homo sapiens Serotonin 1a (5-HT1a) 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 transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1A2 Inhibition nan % 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B1 Drug uptake nan None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B1 FC 2.7 None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition nan % 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B1 Km 55100.0 nM 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B1 Vmax 28.3 pmol/min 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B3 Drug uptake nan None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B3 FC 2.9 None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition nan % 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B3 Km 77400.0 nM 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 1B3 Vmax 85.1 pmol/min 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake nan None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 2B1 FC 2.0 None 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition nan % 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 2B1 Km 188900.0 nM 10.1124/dmd.110.034991
Homo sapiens Solute carrier organic anion transporter family member 2B1 Vmax 37.2 pmol/min 10.1124/dmd.110.034991
Homo sapiens Thiosulfate sulfurtransferase IC50 280.0 nM 10.1016/j.bmcl.2019.02.028
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 Thyroid hormone receptor beta-1 Potency 14125.4 nM None
Homo sapiens Thyroid hormone receptor beta-1 Potency 125892.5 nM None
Homo sapiens TNF-alpha IC50 20000.0 nM 10.1039/C8MD00156A
Homo sapiens TNF-alpha IC50 20600000.0 nM 10.1016/j.bmcl.2018.06.012
Homo sapiens TNF-alpha Inhibition 52.1 % 10.1016/j.bmcl.2018.06.012
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 1000.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2511.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 11220.2 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 11220.2 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Homo sapiens UDP-glucuronosyltransferase 1-6 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-9 Activity 0.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 16088.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 44668.4 nM None
Influenza A virus Influenza A virus Activity nan None 10.1021/jm3009844
Influenza A virus Influenza A virus EC50 100000.0 nM 10.1021/jm3009844
Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1)) Neuraminidase IC50 100000.0 nM 10.1021/jm3009844
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition -2.18 % 10.6019/CHEMBL4513141
Mus musculus Epidermal growth factor receptor erbB1 IC50 2.7 ug.mL-1 10.1021/np50066a009
Mus musculus Hydroxyacid oxidase 1 FC 0.88 None 10.1021/acs.jmedchem.8b00399
Mus musculus Hydroxyacid oxidase 1 IC50 7800.0 nM 10.1021/acs.jmedchem.8b00399
Mus musculus Hydroxyacid oxidase 1 Inhibition 71.9 % 10.1021/acs.jmedchem.8b00399
Mus musculus Mus musculus Activity 3.0 None 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 5.9 % 10.1016/j.bmcl.2021.127844
Mus musculus Mus musculus Activity 7.15 cm 10.1016/j.ejmech.2019.04.031
Mus musculus Mus musculus Activity 7.7 % 10.1016/j.bmcl.2021.127844
Mus musculus Mus musculus Activity 9.59 % 10.1016/j.bmcl.2021.127844
Mus musculus Mus musculus Activity 11.69 % 10.1021/acs.jmedchem.2c00390
Mus musculus Mus musculus Activity 17.1 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 18.32 g 10.1016/j.bmc.2016.05.047
Mus musculus Mus musculus Activity 19.1 % 10.1021/jm3008568
Mus musculus Mus musculus Activity 25.0 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 27.5 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 30.1 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 32.4 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 36.9 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 38.3 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 39.4 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 42.2 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 43.2 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 44.0 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 44.3 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 46.0 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 46.3 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 47.3 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 48.7 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 53.4 mm 10.1016/j.bmc.2016.05.047
Mus musculus Mus musculus Activity 53.5 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 54.7 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 54.9 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 55.7 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 78.2 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity 84.4 % 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2016.05.047
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2021.127844
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.1c02198
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.2c00390
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.9b01663
Mus musculus Mus musculus Inhibition nan % 10.1016/j.bmc.2011.04.057
Mus musculus Mus musculus Inhibition nan % 10.1016/j.bmc.2016.05.047
Mus musculus Mus musculus Inhibition nan % 10.1016/j.ejmech.2013.01.024
Mus musculus RAW264.7 Activity nan None 10.1021/jm3009844
Mycobacterium avium subsp. paratuberculosis Mycobacterium avium subsp. paratuberculosis Activity 64.0 ug ml-1 10.1128/aac.00678-07
Mycobacterium avium subsp. paratuberculosis Mycobacterium avium subsp. paratuberculosis Activity nan None 10.1128/aac.00678-07
Ovis aries Cyclooxygenase-1 IC50 7730.0 nM 10.1016/j.ejmech.2019.07.016
Photinus pyralis Luciferin 4-monooxygenase Potency 32196.8 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 3.43 % 10.6019/CHEMBL4513141
Rattus norvegicus Colon Activity 60.85 MU 10.1016/j.ejmech.2006.11.017
Rattus norvegicus Rattus norvegicus Activity 47.0 % 10.1016/j.ejmech.2009.04.018
Rattus norvegicus Rattus norvegicus Activity 60.85 mU 10.1016/j.ejmech.2008.03.035
Rattus norvegicus Rattus norvegicus Activity 88.0 % 10.1016/j.bmcl.2021.128029
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2007.01.031
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2021.128029
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2008.03.035
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2011.11.030
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2015.12.021
Rattus norvegicus Rattus norvegicus FC 93.8 None 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Fecal recovery 4.32 % 10.1021/jm00078a009
Rattus norvegicus Rattus norvegicus Fecal recovery 5.08 % 10.1021/jm00078a009
Rattus norvegicus Rattus norvegicus Inhibition 12.0 % 10.1016/j.ejmech.2006.11.017
Rattus norvegicus Rattus norvegicus Inhibition 38.6 % 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Inhibition 47.0 % 10.1016/j.ejmech.2006.11.017
Rattus norvegicus Rattus norvegicus Inhibition 50.0 % 10.1016/j.ejmech.2014.10.081
Rattus norvegicus Rattus norvegicus Inhibition 52.3 % 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Inhibition 53.2 % 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Inhibition 57.5 % 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Inhibition 63.8 % 10.1016/j.bmcl.2015.04.023
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1016/j.ejmech.2015.12.021
Rattus norvegicus Rattus norvegicus pLD50 7.94 None 10.1007/s00044-009-9162-3
Rattus norvegicus Rattus norvegicus UI 59.6 None 10.1016/j.bmc.2007.04.045
Rattus norvegicus Rattus norvegicus UI 59.6 None 10.1016/j.bmcl.2007.01.031
Rattus norvegicus Rattus norvegicus UI 60.03 None 10.1016/j.ejmech.2006.11.017
Rattus norvegicus Rattus norvegicus UI 60.03 None 10.1016/j.ejmech.2008.03.035
Rattus norvegicus Rattus norvegicus UI 60.03 None 10.1016/j.ejmech.2009.04.018
Rattus norvegicus Rattus norvegicus Urinary recovery 69.61 % 10.1021/jm00078a009
Rattus norvegicus Rattus norvegicus Urinary recovery 78.84 % 10.1021/jm00078a009
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 7.437 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1964 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 -4.82 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.12 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.3772 None 10.1101/2020.04.03.023846
Simian virus 40 Large T antigen IC50 19100.0 nM None
Staphylococcus aureus Staphylococcus aureus Inhibition -19.58 % 10.6019/CHEMBL4513141
Sus scrofa Malate dehydrogenase mitochondrial Inhibition 18.0 % 10.1021/jm030191r
None ADMET CL 9.3 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET Drugexcretion 25.0 % 10.1136/gut.39.1.63
None ADMET Km 16300.0 nM 10.1124/dmd.110.034991
None ADMET Km 24300.0 nM 10.1124/dmd.110.034991
None ADMET Km 32400.0 nM 10.1124/dmd.110.034991
None ADMET Km 55100.0 nM 10.1124/dmd.110.034991
None ADMET MRT 0.59 hr 10.1124/dmd.108.020479
None ADMET permeability 0.9 10'-6 cm/s 10.1021/jm901421c
None ADMET T1/2 0.61 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.33 L.kg-1 10.1124/dmd.108.020479
None ADMET Vmax 3.8 pmol/min 10.1124/dmd.110.034991
None ADMET Vmax 6.1 pmol/min 10.1124/dmd.110.034991
None ADMET Vmax 9.3 pmol/min 10.1124/dmd.110.034991
None ADMET Vmax 28.3 pmol/min 10.1124/dmd.110.034991
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 1.3 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 1.5 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 8.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 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 1.1 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 2.2 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 1.8 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Macrophage Activity nan None 10.1016/j.ejmech.2013.01.024
None NON-PROTEIN TARGET Fu 0.39 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 1.0 % 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) 1.0 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) 14.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 21.0 % 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 16000000.0 nM 10.1016/j.ejmech.2011.09.008
None NON-PROTEIN TARGET IC50 18100000.0 nM 10.1016/j.bmcl.2016.08.075
None NON-PROTEIN TARGET Inhibition 3.8 % 10.1016/j.bmcl.2016.08.075
None NON-PROTEIN TARGET Inhibition 52.7 % 10.1016/j.bmcl.2016.08.075
None No relevant target Activity nan None 10.1016/j.bmcl.2015.07.001
None No relevant target LogP 0.64 None 10.1016/j.bmc.2007.04.045
None No relevant target LogP 0.64 None 10.1016/j.bmcl.2007.01.031
None No relevant target LogP 0.64 None 10.1016/j.ejmech.2006.11.017
None No relevant target LogP 0.64 None 10.1016/j.ejmech.2009.04.018
None No relevant target Solubility 1850.0 ug.mL-1 10.1016/j.ejmech.2009.04.018
None Unchecked Ac50 0.2818 uM None
None Unchecked Ac50 0.7079 uM None
None Unchecked Ac50 2.239 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked Ac50 31.62 uM None
None Unchecked AC50 281.8 nM None
None Unchecked AC50 707.9 nM None
None Unchecked AC50 2238.7 nM None
None Unchecked AC50 28183.8 nM None
None Unchecked AC50 28190.0 nM None
None Unchecked AC50 31622.8 nM None
None Unchecked Hepatotoxicity (acute) 12.0 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) 3.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 1.0 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) 5.0 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) 1.0 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 8290.0 nM None
None Unchecked IC50 63000.0 nM 10.1016/j.bmcl.2019.02.028
None Unchecked Inhibition 1.7 % 10.1016/j.bmcl.2021.128059
None Unchecked Inhibition 9.9 % 10.1016/j.bmcl.2021.128059
None Unchecked Inhibition nan % 10.1016/j.ejmech.2011.11.030
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Ratio IC50 1.02 None 10.1016/j.ejmech.2019.07.016

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004347 CC(=O)Oc1ccc([N+](=O)[O-])cc1.Nc1ccc(O)c(C(=O)O)c1>>CC(=O)Nc1ccc(O)c(C(=O)O)c1 enzymemap_31158
AKRT004445 CC(=O)[32S].Nc1ccc(O)c(C(=O)O)c1>>CC(=O)Nc1ccc(O)c(C(=O)O)c1 None
AKRT004738 CC(=O)[CoA].Nc1ccc(O)c(C(=O)O)c1>>CC(=O)Nc1ccc(O)c(C(=O)O)c1 RXN-19524
AKRT020639 Nc1ccc(O)c(C(=O)O)c1>>NC(/C=C\C(=O)O)=C/C(=O)C(=O)O RXN-19523
AKRT020640 Nc1ccc(O)c(C(=O)O)c1>>Nc1ccc(O)c(O)c1 enzymemap_11581
AKRT020641 Nc1ccc(O)c(C(=O)O)c1>>O=C=O enzymemap_11581