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name Structure Reference Source Properties Activities Metabolism

Deferoxamine

AlkaPlorer ID: AK002738

Synonym: N'-[5-[[4-[[5-(Acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-(5-aminopentyl)-N-hydroxybutanediamide, Desferrioxamine B, Desferrioxamine, Desferrin, NSC 527604 

IUPAC Name: N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

Structure

SMILES: CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

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InChI: InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

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InChIKey: UBQYURCVBFRUQT-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 560.6930000000002

TPSA？: 212.82

MolLogP？: 2.6027000000000013

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agaricus bisporus Tyrosinase Inhibition nan % 10.1021/jm401053m
Canis lupus familiaris MDCK IC50 9490.0 nM 10.1021/jm9016703
Cercopithecidae Monkey Efficiency 0.1 % 10.1021/jm020184n
Cercopithecidae Monkey Efficiency 5.5 % 10.1021/jm020184n
Cercopithecidae Monkey Urine/bile nan None 10.1021/jm020184n
Chlamydia trachomatis Chlamydia trachomatis GI nan None 10.1016/j.bmcl.2014.06.056
Escherichia coli Escherichia coli Activity 38.0 None 10.1021/jm010546b
Homo sapiens A2780 IC50 3500.0 nM 10.1021/acsmedchemlett.2c00250
Homo sapiens A549 IC50 7500.0 nM 10.1021/jm300768u
Homo sapiens A549 Inhibition 2.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens A549 Inhibition 50.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens Carbonic anhydrase II Inhibition nan % 10.1021/jm401053m
Homo sapiens CHP-126 Activity 80.0 % 10.1021/jm900552r
Homo sapiens Cytochrome P450 2C9 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 2D6 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Cytochrome P450 3A4 FC 1.0 None 10.1016/j.bmcl.2016.06.088
Homo sapiens Deoxyhypusine hydroxylase IC50 5000.0 nM 10.1016/j.ejmech.2019.01.018
Homo sapiens DLD-1 IC50 2900.0 nM 10.1016/j.ejmech.2020.113149
Homo sapiens DMS-53 IC50 10000.0 nM 10.1021/jm300768u
Homo sapiens DNA polymerase iota Potency 31622.8 nM None
Homo sapiens DNA topoisomerase II alpha Inhibition nan % 10.1021/jm9014394
Homo sapiens Geminin Potency 145.8 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 44668.4 nM None
Homo sapiens HCT-116 Activity nan None 10.1021/ml400422a
Homo sapiens HCT-116 CI 1.01 None 10.1021/ml400422a
Homo sapiens HCT-116 IC50 200000.0 nM 10.1021/ml400422a
Homo sapiens HCT-116 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HCT-116 Inhibition 20.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HCT-15 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HCT-15 Inhibition 46.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HeLa IC50 50000.0 nM 10.1021/jm701307j
Homo sapiens HeLa IC50 nan None 10.1021/ml400422a
Homo sapiens Hepatocyte Activity 162.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HepG2 IC50 100000.0 nM 10.1016/j.bmcl.2017.11.048
Homo sapiens HepG2 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HepG2 Inhibition 40.0 % 10.1016/j.bmcl.2017.11.048
Homo sapiens HepG2 Inhibition nan % 10.1016/j.bmcl.2017.11.048
Homo sapiens HepG2 Potency 5623.4 nM None
Homo sapiens Histone deacetylase 2 Inhibition nan % 10.1021/jm401053m
Homo sapiens Histone deacetylase 6 Inhibition -10.89 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -4.71 % 10.6019/CHEMBL4808148
Homo sapiens HL-60 GI50 18400.0 nM 10.1016/j.bmc.2012.11.009
Homo sapiens HL-60 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens Homo sapiens % absorbed 2.0 % 10.1021/jm001020e
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 HT-29 Activity nan None 10.1021/jm9014394
Homo sapiens HT-29 IC50 36100.0 nM 10.1021/jm701307j
Homo sapiens HT-29 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens HT-29 Inhibition 42.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens Hypoxia-inducible factor 1 alpha EC50 17800.0 nM 10.1016/j.bmcl.2011.11.077
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 9200.0 nM None
Homo sapiens K562 GI50 33100.0 nM 10.1016/j.bmc.2012.11.009
Homo sapiens K562 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens KB Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens KB Inhibition 16.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens L02 Activity nan None 10.1016/j.bmcl.2017.11.048
Homo sapiens Lysine-specific demethylase 4A IC50 3220.0 nM 10.1021/acs.jmedchem.2c00680
Homo sapiens Lysine-specific demethylase 4A IC50 3330.0 nM 10.1021/acs.jmedchem.2c00680
Homo sapiens Matrix metalloproteinase 12 Inhibition nan % 10.1021/jm401053m
Homo sapiens Matrix metalloproteinase-2 Inhibition nan % 10.1021/jm401053m
Homo sapiens MCF7 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens MCF7 Inhibition 9.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens MDA-MB-231 IC50 6100.0 nM 10.1021/acsmedchemlett.2c00250
Homo sapiens Methylcytosine dioxygenase TET2 IC50 46000.0 nM 10.1039/d2md00186a
Homo sapiens MRC5 IC50 9000.0 nM 10.1021/acsmedchemlett.2c00250
Homo sapiens MRC5 IC50 10000.0 nM 10.1021/jm300768u
Homo sapiens Neutrophil Activity nan None 10.1021/acsmedchemlett.9b00142
Homo sapiens Neutrophil Inhibition nan % 10.1021/acsmedchemlett.9b00142
Homo sapiens NHDF IC50 nan None 10.1021/ml400422a
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 14581.0 nM None
Homo sapiens PC-3 Inhibition 1.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens PC-3 Inhibition 44.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens Raji IC50 nan None 10.1021/ml400422a
Homo sapiens Serotransferrin Activity 4.0 % 10.1021/jm801585u
Homo sapiens Serotransferrin Activity 5.0 % 10.1021/jm00069a002
Homo sapiens Serotransferrin Activity 14.2 % 10.1021/jm801585u
Homo sapiens Serotransferrin Fe removed 5.0 % 10.1021/jm00357a022
Homo sapiens Serotransferrin Inhibition 87.0 % 10.1021/jm9016703
Homo sapiens Serotransferrin Inhibition 94.0 % 10.1021/jm7012562
Homo sapiens Serotransferrin K 0.0 10'2/min 10.1021/jm401053m
Homo sapiens SF-268 Inhibition 0.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens SF-268 Inhibition 33.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens SH-SY5Y Activity 76.0 % 10.1021/jm070800l
Homo sapiens SH-SY5Y Activity 77.4 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 79.5 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Activity 87.2 % 10.1016/j.ejmech.2021.113168
Homo sapiens SH-SY5Y Inhibition nan % 10.1016/j.ejmech.2021.113168
Homo sapiens SK-N-BE(2)-M17 Activity nan None 10.1016/j.bmcl.2017.03.001
Homo sapiens SK-N-BE(2)-M17 EC50 nan None 10.1016/j.bmcl.2017.03.001
Homo sapiens SK-N-MC Activity 1.0 % 10.1021/jm070839q
Homo sapiens SK-N-MC Activity 7.0 % 10.1021/jm070445z
Homo sapiens SK-N-MC Activity 12.0 % 10.1021/jm301691s
Homo sapiens SK-N-MC Activity 12.0 % 10.1021/jm9016703
Homo sapiens SK-N-MC Activity 13.0 % 10.1021/jm801585u
Homo sapiens SK-N-MC Activity 15.2 % 10.1021/jm300768u
Homo sapiens SK-N-MC Activity 23.0 % 10.1021/jm200924c
Homo sapiens SK-N-MC Activity 77.0 % 10.1021/jm301691s
Homo sapiens SK-N-MC Activity 80.0 % 10.1016/j.bmcl.2012.12.044
Homo sapiens SK-N-MC Activity 84.0 % 10.1021/jm300768u
Homo sapiens SK-N-MC Activity 89.0 % 10.1016/j.ejmech.2017.08.021
Homo sapiens SK-N-MC Activity 99.0 % 10.1021/jm200924c
Homo sapiens SK-N-MC Activity nan None 10.1016/j.ejmech.2017.08.021
Homo sapiens SK-N-MC IC50 4510.0 nM 10.1021/jm070445z
Homo sapiens SK-N-MC IC50 5000.0 nM 10.1021/jm900552r
Homo sapiens SK-N-MC IC50 7350.0 nM 10.1021/jm801585u
Homo sapiens SK-N-MC IC50 8580.0 nM 10.1021/jm0606342
Homo sapiens SK-N-MC IC50 9890.0 nM 10.1016/j.bmc.2010.02.025
Homo sapiens SK-N-MC IC50 10000.0 nM 10.1021/jm300768u
Homo sapiens SK-N-MC IC50 12500.0 nM 10.1016/j.bmcl.2012.07.030
Homo sapiens SK-N-MC IC50 14220.0 nM 10.1021/jm070839q
Homo sapiens SK-N-MC IC50 16040.0 nM 10.1021/jm9016703
Homo sapiens SK-N-MC IC50 16810.0 nM 10.1016/j.ejmech.2017.08.021
Homo sapiens SK-N-MC IC50 17070.0 nM 10.1016/j.bmc.2010.10.025
Homo sapiens SK-N-MC IC50 17070.0 nM 10.1016/j.bmc.2011.11.033
Homo sapiens SK-N-MC IC50 21630.0 nM 10.1016/j.bmcl.2012.12.044
Homo sapiens SK-N-MC IC50 22000.0 nM 10.1021/jm900552r
Homo sapiens SK-N-MC IC50 22700.0 nM 10.1021/jm200924c
Homo sapiens SK-N-MC IC50 22700.0 nM 10.1021/jm301691s
Homo sapiens SK-N-MC Inhibition 8.0 % 10.1021/jm070839q
Homo sapiens SK-N-MC Inhibition 74.0 % 10.1021/jm200924c
Homo sapiens SK-OV-3 Inhibition 5.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens SK-OV-3 Inhibition 52.0 % 10.1016/j.bmc.2009.11.057
Homo sapiens SMMC-7721 Activity 5.0 % 10.1016/j.ejmech.2015.07.040
Homo sapiens SW480 IC50 3800.0 nM 10.1016/j.ejmech.2020.113149
Homo sapiens Trypsin Inhibition nan % 10.1021/jm401053m
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 11582.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 20596.2 nM None
Human immunodeficiency virus 1 Human immunodeficiency virus 1 Activity nan None 10.1016/j.bmc.2013.08.023
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 384000.0 nM 10.1016/j.bmc.2013.08.023
Leishmania infantum Leishmania infantum GI50 150000.0 nM 10.1016/j.bmc.2012.11.009
Mus musculus Mus musculus Activity 3.0 ug 10.1021/jm00197a007
Mus musculus Mus musculus Activity 9.4 ug 10.1021/jm00197a007
Mus musculus Mus musculus Activity 16.4 ug 10.1021/jm00197a007
Mus musculus Mus musculus Activity 19.2 ug 10.1021/jm00197a007
Mus musculus Mus musculus Activity 75.0 % 10.1021/jm00197a007
Mus musculus Mus musculus Activity 132.0 ug 10.1021/jm00197a007
Mus musculus Mus musculus Iron change -24.0 % 10.1021/jm00157a020
Mus musculus Mus musculus Iron change 2.0 % 10.1021/jm00157a020
Mus musculus Mus musculus Iron change 7.0 % 10.1021/jm00157a020
Mus musculus Mus musculus Iron change 270.0 % 10.1021/jm00157a020
Mus musculus Mus musculus No. of survivors 240.0 None 10.1021/jm00157a020
Mus musculus NIH3T3 IC50 4900.0 nM 10.1021/acsmedchemlett.9b00142
Mus musculus NIH3T3 IC50 9000.0 nM 10.1021/acsmedchemlett.9b00142
Mycobacterium avium Mycobacterium avium Growth Index 1.09 None 10.1021/jm049805y
Mycobacterium avium subsp. paratuberculosis Mycobacterium avium subsp. paratuberculosis GI 0.92 None 10.1021/jm0104522
Plasmodium falciparum Plasmodium falciparum GI50 28000.0 nM 10.1016/j.bmc.2012.11.009
Plasmodium falciparum Plasmodium falciparum IC50 3400.0 nM 10.1021/jm201095h
Plasmodium yoelii Plasmodium yoelii IC50 20000.0 nM 10.1021/jm201095h
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity 30.0 None 10.1021/jm010546b
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity 36.0 None 10.1021/jm010546b
Rattus norvegicus Brain Activity nan None 10.1021/jm070800l
Rattus norvegicus Brain Inhibition 72.0 % 10.1021/jm070398a
Rattus norvegicus Rattus norvegicus Activity 2.5 % 10.1016/j.bmc.2015.06.059
Rattus norvegicus Rattus norvegicus Activity 26.0 % 10.1016/j.bmc.2015.06.059
Rattus norvegicus Rattus norvegicus Activity 74.0 % 10.1016/j.bmc.2015.06.059
Rattus norvegicus Rattus norvegicus Distribution 0.08 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 0.2 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 0.3 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 0.4 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 0.6 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 1.8 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 3.0 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 7.4 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 15.5 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 18.7 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 62.9 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Distribution 71.3 % 10.1021/jm00356a037
Rattus norvegicus Rattus norvegicus Efficiency 1.0 % 10.1021/jm00036a005
Rattus norvegicus Rattus norvegicus Efficiency 1.1 % 10.1021/jm020184n
Rattus norvegicus Rattus norvegicus Efficiency 2.8 % 10.1021/jm00036a005
Rattus norvegicus Rattus norvegicus Efficiency 2.8 % 10.1021/jm020184n
Rattus norvegicus Rattus norvegicus IC50 112000.0 nM 10.1021/jm00166a010
Rattus norvegicus Rattus norvegicus Iron clearence 86.0 ug kg-1 10.1021/jm00036a005
Rattus norvegicus Rattus norvegicus Iron clearence 232.0 ug kg-1 10.1021/jm00036a005
Rattus norvegicus Rattus norvegicus Iron excretion 0.059 mg kg-1 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron excretion 0.173 mg kg-1 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron excretion 0.232 mg kg-1 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron excretion 2.8 % 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron excretion 25.4 % 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron excretion 74.6 % 10.1021/jm00103a012
Rattus norvegicus Rattus norvegicus Iron output 14.7 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 16.5 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 43.6 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 43.9 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 49.2 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 76.8 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 86.3 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 97.1 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 105.9 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 110.8 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 119.8 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 128.7 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 135.0 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 151.5 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 152.8 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 173.9 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 196.2 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 210.7 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 212.4 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 219.8 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 228.4 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Iron output 277.6 None 10.1021/jm00115a006
Rattus norvegicus Rattus norvegicus Kf 3.0 M-1 10.1021/jm00036a005
Rattus norvegicus Rattus norvegicus Total iron output 14.7 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 16.5 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 43.6 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 43.9 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 49.2 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 76.8 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 97.1 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 105.9 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 110.8 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 119.8 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 128.7 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 135.0 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 152.8 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 173.9 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 196.2 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 210.7 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 219.8 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Total iron output 228.4 ug kg-1 10.1021/jm00111a023
Rattus norvegicus Rattus norvegicus Urine/bile nan None 10.1021/jm020184n
Sapajus apella Sapajus apella Activity 5.5 % 10.1016/j.bmc.2015.06.059
Sapajus apella Sapajus apella Activity 45.0 % 10.1016/j.bmc.2015.06.059
Sapajus apella Sapajus apella Activity 55.0 % 10.1016/j.bmc.2015.06.059
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 8.91 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score -6.19e-05 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 0.01 % 10.6019/CHEMBL4495565
Trypanosoma brucei Trypanosoma brucei FC 2.0 None 10.1016/j.bmc.2012.11.009
Trypanosoma brucei Trypanosoma brucei GI50 2900.0 nM 10.1016/j.bmc.2012.11.009
None ADMET CC50 400000.0 nM 10.1016/j.bmc.2013.08.023
None ADMET IC50 12050.0 nM 10.1021/jm7012562
None ADMET Log Pe -5.3 cm s-1 10.1021/jm001020e
None ADMET Ratio nan None 10.1016/j.bmc.2011.11.033
None ADMET T1/2 0.08333 hr 10.1016/j.ejmech.2011.01.047
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
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 LTKB_BD DILI severity score nan None 10.1016/j.drudis.2011.05.007
None Neutrophil Inhibition nan % 10.1021/acsmedchemlett.9b00142
None NON-PROTEIN TARGET Activity 80.0 % 10.1021/jm900552r
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 28.0 % 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 50000.0 nM 10.1016/j.bmc.2009.11.057
None NON-PROTEIN TARGET IC50 70000.0 nM 10.1016/j.bmc.2009.11.057
None NON-PROTEIN TARGET Postdrug 245.0 ug kg-1 10.1021/jm9508752
None NON-PROTEIN TARGET Predrug 217.0 ug kg-1 10.1021/jm9508752
None No relevant target Activity -468.0 mV 10.1021/acs.jmedchem.0c01480
None No relevant target Activity 1.0 % 10.1021/jm00197a007
None No relevant target Activity 15.0 % 10.1016/j.ejmech.2017.08.021
None No relevant target Activity 16.0 % 10.1016/j.ejmech.2016.05.015
None No relevant target Activity 25.2 uM 10.1021/jm00197a007
None No relevant target Activity 26.6 None 10.1021/acs.jmedchem.0c01480
None No relevant target Activity 30.6 None 10.1021/jm00197a007
None No relevant target Activity 85.0 % 10.1016/j.ejmech.2017.08.021
None No relevant target Activity 93.0 % 10.1016/j.ejmech.2016.05.015
None No relevant target Activity nan None 10.1016/j.bmcl.2017.03.001
None No relevant target Activity nan None 10.1021/acs.jnatprod.1c00155
None No relevant target Activity nan None 10.1021/acs.jnatprod.2c00352
None No relevant target Distribution coefficient 0.03 None 10.1021/jm00168a033
None No relevant target Distribution coefficient 0.07 None 10.1021/jm00168a033
None No relevant target IC50 4400.0 nM 10.1016/j.bmc.2009.11.057
None No relevant target IC50 5100.0 nM 10.1021/acs.jnatprod.6b00051
None No relevant target IC50 10000.0 nM 10.1021/jm070800l
None No relevant target LogD -3.0 None 10.1021/jm001020e
None No relevant target LogD7.4 -3.2 None 10.1016/j.bmc.2015.06.059
None No relevant target log K 8.0 None 10.1016/j.bmcl.2017.03.001
None No relevant target log K 30.0 None 10.1016/j.bmcl.2017.03.001
None No relevant target log K 30.4 None 10.1007/s00044-012-0229-1
None No relevant target log K nan None 10.1016/j.bmc.2011.11.033
None No relevant target LogP -2.29 None 10.1016/j.bmcl.2017.03.001
None No relevant target LogP nan None 10.1021/jm9016703
None No relevant target Retention_time -0.52 min 10.1016/j.bmcl.2017.03.001
None No relevant target Solubility 400000000.0 nM 10.1021/jm9016703
None Nucleic Acid Activity nan None 10.1016/j.bmc.2009.04.064
None Nucleic Acid Inhibition nan % 10.1021/jm9014394
None Phospholipidosis Phospholipidosis nan None 10.1021/ci6004542
None Phospholipidosis Phospholipidosis nan None 10.1021/mp100103e
None Unchecked Activity 11.0 % 10.1021/jm00069a002
None Unchecked Activity 12.0 % 10.1021/jm070800l
None Unchecked Activity 16.0 % 10.1021/jm7012562
None Unchecked Activity 26.6 None 10.1016/j.bmc.2012.11.009
None Unchecked Activity 35.0 None 10.1021/jm010546b
None Unchecked Activity nan None 10.1016/j.ejmech.2014.10.067
None Unchecked Activity nan None 10.1021/acs.jmedchem.6b00297
None Unchecked Activity nan None 10.1021/jm401053m
None Unchecked Activity nan None 10.1021/np040140c
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) 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 Inhibition 56.0 % 10.1021/jm0606342
None Unchecked Inhibition 59.0 % 10.1021/jm0606342
None Unchecked Inhibition 60.0 % 10.1021/jm0606342
None Unchecked Inhibition 79.0 % 10.1021/jm0606342
None Unchecked pM 26.6 None 10.1021/jm00197a001
None Unchecked Potency 1412.5 nM None
None Unchecked Potency 11220.2 nM None
None Unchecked Potency 12995.3 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Ratio 1.0 None 10.1021/jm00357a022
None Unchecked Ratio CC50/EC50 1.0 None 10.1016/j.bmc.2013.08.023

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002279 CC(=O)N(O)CCCCCN.NCCCCCN(O)C(=O)CCC(=O)O.NCCCCCN(O)C(=O)CCC(=O)O>>CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN RXN-11001