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name Structure Reference Source Properties Activities Metabolism

1-Isothiocyanato-4-(methylsulfinyl)butane; (±)-form

AlkaPlorer ID: AK303093

Synonym: None

IUPAC Name: 1-isothiocyanato-4-methylsulfinylbutane

Structure

SMILES: CS(=O)CCCCN=C=S

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InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

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InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 177.294

TPSA？: 29.43

MolLogP？: 1.2479

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris MDCK logPapp -3.85 None 10.1021/jm901846t
Chlorocebus sabaeus Vero IC50 13720.0 nM 10.1016/j.ejmech.2013.03.045
Homo sapiens A-375 IC50 24520.0 nM 10.1016/j.ejmech.2018.07.038
Homo sapiens A-375 Inhibition 54.05 % 10.1016/j.ejmech.2018.07.038
Homo sapiens A-375 Inhibition 77.35 % 10.1016/j.ejmech.2018.07.038
Homo sapiens A-431 IC50 15760.0 nM 10.1016/j.ejmech.2016.04.002
Homo sapiens A549 Activity 2.09 % 10.1016/j.ejmech.2019.07.038
Homo sapiens A549 Activity 7.76 % 10.1016/j.ejmech.2019.07.038
Homo sapiens A549 Activity 11.4 % 10.1016/j.ejmech.2019.07.038
Homo sapiens A549 Activity 78.8 % 10.1016/j.ejmech.2019.07.038
Homo sapiens A549 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens A549 IC50 11930.0 nM 10.1016/j.ejmech.2018.07.038
Homo sapiens A549 IC50 20180.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens A549 IC50 21990.0 nM 10.1016/j.ejmech.2013.03.045
Homo sapiens A549 Inhibition nan % 10.1016/j.ejmech.2019.07.038
Homo sapiens AGS IC50 18410.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens ARPE-19 IC50 10000.0 nM 10.1021/acs.jmedchem.2c00457
Homo sapiens BACH1/MafK IC50 15848.93 nM 10.1016/j.bmc.2018.12.026
Homo sapiens Caco-2 Activity nan None 10.1021/jm300929v
Homo sapiens Caco-2 IC50 79830.0 nM 10.1021/jm300929v
Homo sapiens Canalicular multispecific organic anion transporter 1 Activity nan None 10.1006/bbrc.2001.4531
Homo sapiens CCRF-CEM IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens Cellular tumor antigen p53 Activity nan None 10.1021/jm101199t
Homo sapiens DU-145 Activity nan None 10.1021/jm300929v
Homo sapiens DU-145 IC50 10000.0 nM 10.1021/np800233q
Homo sapiens DU-145 IC50 13800.0 nM 10.1021/jm300929v
Homo sapiens Epidermal growth factor receptor erbB1 IC50 9000.0 nM 10.1016/j.ejmech.2016.04.002
Homo sapiens Epidermal growth factor receptor erbB1 Inhibition 69.0 % 10.1016/j.ejmech.2016.04.002
Homo sapiens HCC827 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens HCT-116 IC50 11590.0 nM 10.1016/j.ejmech.2013.03.045
Homo sapiens HCT-116 IC50 36730.0 nM 10.1016/j.ejmech.2018.07.038
Homo sapiens HeLa IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens HeLa IC50 66090.0 nM 10.1016/j.ejmech.2018.07.038
Homo sapiens Hep 3B2 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens HepG2 Activity 0.15 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 0.44 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 0.73 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 0.9 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 1.22 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 4.19 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity 5.9 % 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity nan None 10.1016/j.bmcl.2010.01.044
Homo sapiens HepG2 Activity nan None 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 Activity nan None 10.1021/jm300929v
Homo sapiens HepG2 Activity nan None 10.1021/np050362q
Homo sapiens HepG2 EC50 4000.0 nM 10.1021/np058112x
Homo sapiens HepG2 IC50 8357.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens HepG2 IC50 14050.0 nM 10.1016/j.ejmech.2013.03.045
Homo sapiens HepG2 IC50 20990.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens HepG2 IC50 24890.0 nM 10.1021/jm300929v
Homo sapiens Histone deacetylase 6 Inhibition 7.94 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 10.01 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens F 74.0 % 10.1021/jm901846t
Homo sapiens Homo sapiens T1/2 1.77 hr 10.1016/j.bmcl.2018.01.009
Homo sapiens HONE1 cell line IC50 19260.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens Jurkat Activity nan None 10.1016/j.ejmech.2011.12.003
Homo sapiens Jurkat IC50 3800.0 nM 10.1021/np800233q
Homo sapiens Jurkat IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens Jurkat IC50 15000.0 nM 10.1016/j.ejmech.2011.12.003
Homo sapiens Keap1/Nrf2 EC50 870.0 nM 10.1016/j.ejmech.2019.111777
Homo sapiens Keap1/Nrf2 FC 1.18 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 FC 1.28 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 FC 1.5 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 FC 1.93 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 FC 2.47 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 FC 3.56 None 10.1021/acs.jmedchem.0c01116
Homo sapiens Keap1/Nrf2 IC50 100000.0 nM 10.1016/j.bmc.2018.12.026
Homo sapiens Keap1/Nrf2 Inhibition nan % 10.1021/acs.jmedchem.5b00602
Homo sapiens Keap1/Nrf2 Kd 10000.0 nM 10.1016/j.ejmech.2021.113599
Homo sapiens Kelch-like ECH-associated protein 1 Activity nan None 10.1016/j.bmc.2018.12.026
Homo sapiens Kelch-like ECH-associated protein 1 Activity nan None 10.1021/acs.jmedchem.9b00723
Homo sapiens Kelch-like ECH-associated protein 1 FC 1.34 None 10.1021/jm5000529
Homo sapiens Kelch-like ECH-associated protein 1 FC 2.52 None 10.1021/jm5000529
Homo sapiens Kelch-like ECH-associated protein 1 FC 5.26 None 10.1021/jm5000529
Homo sapiens Kelch-like ECH-associated protein 1 FC 8.68 None 10.1021/jm5000529
Homo sapiens Kelch-like ECH-associated protein 1 FC 18.1 None 10.1021/jm5000529
Homo sapiens L02 Activity nan None 10.1016/j.ejmech.2020.112441
Homo sapiens LoVo Activity 35.0 % 10.1016/j.ejmech.2017.03.028
Homo sapiens LoVo Activity nan None 10.1016/j.ejmech.2017.03.028
Homo sapiens LoVo FC 1.41 None 10.1016/j.ejmech.2017.03.028
Homo sapiens LoVo IC50 18520.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens LoVo IC50 22900.0 nM 10.1016/j.bmcl.2018.06.042
Homo sapiens LoVo IC50 22900.0 nM 10.1016/j.ejmech.2017.03.028
Homo sapiens Macrophage migration inhibitory factor IC50 2200.0 nM 10.1016/j.ejmech.2015.02.012
Homo sapiens Macrophage migration inhibitory factor IC50 11000.0 nM 10.1016/j.ejmech.2015.02.012
Homo sapiens MCF7 Activity nan None 10.1021/jm2016073
Homo sapiens MCF7 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens MCF7 IC50 17660.0 nM 10.1016/j.ejmech.2013.03.045
Homo sapiens MCF7 IC50 23130.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens MDA-MB-231 Activity nan None 10.1021/jm101199t
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens MDA-MB-231 IC50 22180.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens Monoamine oxidase A FC 0.78 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase A FC 0.92 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase A IC50 nan None 10.1021/acs.jmedchem.1c01883
Homo sapiens Monoamine oxidase B FC 0.99 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase B FC 1.01 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase B IC50 nan None 10.1021/acs.jmedchem.1c01883
Homo sapiens NCI-H1299 Activity 0.301 % 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1299 Activity 0.768 % 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1299 Activity 2.07 % 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1299 Activity 96.9 % 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1299 IC50 7648.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1299 IC50 11570.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens NCI-H1299 Inhibition nan % 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H1650 IC50 22010.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens NCI-H1975 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens NCI-H460 Activity nan None 10.1016/j.ejmech.2020.112441
Homo sapiens NCI-H460 IC50 21250.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity 229.0 % 10.1016/j.ejmech.2019.111777
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1016/j.bmc.2018.09.010
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1016/j.bmc.2020.115833
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1016/j.bmcl.2010.01.044
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1016/j.ejmech.2013.03.045
Homo sapiens Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1021/acs.jnatprod.9b01265
Homo sapiens Nuclear factor erythroid 2-related factor 2 CD 0.54 uM 10.1016/j.ejmech.2020.112090
Homo sapiens Nuclear factor erythroid 2-related factor 2 CD 1.24 uM 10.1021/acs.jmedchem.1c01883
Homo sapiens Nuclear factor erythroid 2-related factor 2 EC50 580.0 nM 10.1021/acs.jmedchem.8b01527
Homo sapiens Nuclear factor erythroid 2-related factor 2 EC50 580.0 nM 10.1021/acsmedchemlett.9b00163
Homo sapiens Nuclear factor erythroid 2-related factor 2 EC50 1200.0 nM 10.1016/j.bmc.2017.01.005
Homo sapiens Nuclear factor erythroid 2-related factor 2 EC50 19080.0 nM 10.1021/jm400944k
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 2.7 None 10.1021/jm2002348
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 2.7 None 10.1021/jm400944k
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 3.6 None 10.1021/jm2002348
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 5.52 None 10.1021/jm400944k
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 8.35 None 10.1021/jm400944k
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 11.05 None 10.1021/jm400944k
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 12.4 None 10.1016/j.bmc.2017.01.005
Homo sapiens Nuclear factor erythroid 2-related factor 2 FC 18.1 None 10.1021/jm400944k
Homo sapiens OVCAR-3 IC50 18440.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens PANC-1 Activity 40.0 % 10.1021/np800233q
Homo sapiens PC-3 Activity 50.0 % 10.1021/np800233q
Homo sapiens PC-3 Activity nan None 10.1021/jm300929v
Homo sapiens PC-3 FC 0.02 None 10.1021/jm300929v
Homo sapiens PC-3 FC 0.07 None 10.1021/jm300929v
Homo sapiens PC-3 IC50 32380.0 nM 10.1021/jm300929v
Homo sapiens PC-3 Inhibition nan % 10.1021/jm300929v
Homo sapiens PC-9 IC50 6308.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens PNT1A FC 3.3 None 10.1021/jm300929v
Homo sapiens PNT1A FC 4.3 None 10.1021/jm300929v
Homo sapiens PNT1A FC 4.8 None 10.1021/jm300929v
Homo sapiens PNT1A FC 6.9 None 10.1021/jm300929v
Homo sapiens Protein-glutamine gamma-glutamyltransferase Ki 366000.0 nM 10.1039/d2md00378c
Homo sapiens Protein-glutamine gamma-glutamyltransferase Kinact 0.27 /min 10.1039/d2md00378c
Homo sapiens Protein-tyrosine phosphatase 1B K 1.4 10'-4/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 1B K 2.4 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Inhibition nan % 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Kapp 3.5 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Kapp 3.7 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Quinone reductase 1 Activity 50.0 % 10.1021/jm901123n
Homo sapiens Quinone reductase 1 Activity nan None 10.1016/j.bmc.2010.03.063
Homo sapiens Quinone reductase 1 Activity nan None 10.1016/j.ejmech.2010.03.023
Homo sapiens Quinone reductase 1 CD 0.21 uM 10.1016/j.ejmech.2010.03.023
Homo sapiens Quinone reductase 1 FC 3.7 None 10.1016/j.ejmech.2010.03.023
Homo sapiens SGC-7901 IC50 24950.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens SiHa IC50 9953.0 nM 10.1016/j.ejmech.2019.07.038
Homo sapiens SMMC-7721 Activity 2.82 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 4.14 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 4.66 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 5.41 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 5.46 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 9.09 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 9.59 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 14.43 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 26.8 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 28.35 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 66.19 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 66.89 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 68.06 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Activity 88.38 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 IC50 7870.0 nM 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Inhibition 80.54 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Inhibition 88.32 % 10.1016/j.ejmech.2018.07.038
Homo sapiens SMMC-7721 Inhibition nan % 10.1016/j.ejmech.2018.07.038
Homo sapiens SW480 IC50 17840.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens THP-1 Activity 45.0 % 10.1016/j.bmc.2022.117136
Homo sapiens THP-1 Activity 76.0 % 10.1016/j.bmc.2022.117136
Homo sapiens THP-1 Activity 84.0 % 10.1016/j.bmc.2022.117136
Homo sapiens THP-1 Activity nan None 10.1016/j.bmc.2022.117136
Homo sapiens U-251 IC50 22470.0 nM 10.1016/j.ejmech.2020.112441
Homo sapiens U-937 IC50 10000.0 nM 10.1016/j.ejmech.2019.07.038
Leishmania donovani Leishmania donovani Activity 10.0 % 10.1016/j.bmc.2022.117136
Leishmania donovani Leishmania donovani Activity 57.0 % 10.1016/j.bmc.2022.117136
Leishmania donovani Leishmania donovani Activity nan None 10.1016/j.bmc.2022.117136
Leishmania donovani Leishmania donovani IC50 23300.0 nM 10.1016/j.bmc.2022.117136
Leishmania infantum Leishmania infantum IC50 16500.0 nM 10.1016/j.bmc.2022.117136
Mus musculus Aryl hydrocarbon receptor Activity 0.92 None 10.1016/j.ejmech.2010.03.023
Mus musculus Cytochrome P450 1A1 Ratio 0.92 None 10.1016/j.bmc.2008.12.052
Mus musculus KEAP1/NRF2 CD 200.0 nM 10.1021/acs.jmedchem.5b00393
Mus musculus KEAP1/NRF2 Inhibition nan % 10.1016/j.ejmech.2021.113599
Mus musculus Kelch-like ECH-associated protein 1 Activity nan None 10.1021/acs.jmedchem.9b00723
Mus musculus MEF Activity nan None 10.1016/j.bmcl.2010.01.044
Mus musculus Mus musculus Activity nan None 10.1021/jm2002348
Mus musculus Mus musculus Activity nan None 10.1021/np800233q
Mus musculus NAD(P)H dehydrogenase [quinone] 1 CD 0.23 uM 10.1021/jm1011066
Mus musculus NAD(P)H dehydrogenase [quinone] 1 CD 0.26 uM 10.1016/j.bmc.2008.12.052
Mus musculus NAD(P)H dehydrogenase [quinone] 1 CD 0.4 uM 10.1016/j.bmcl.2015.05.098
Mus musculus NAD(P)H dehydrogenase [quinone] 1 CD 0.5 uM 10.1016/j.bmcl.2016.09.018
Mus musculus NAD(P)H dehydrogenase [quinone] 1 FC 1.6 None 10.1021/acs.jnatprod.0c01284
Mus musculus NAD(P)H dehydrogenase [quinone] 1 FC 1.7 None 10.1021/acs.jnatprod.9b00427
Mus musculus NAD(P)H dehydrogenase [quinone] 1 Ratio 3.89 None 10.1016/j.bmc.2008.12.052
Mus musculus Nitric oxide synthase, inducible IC50 400.0 nM 10.1021/acs.jmedchem.5b00393
Mus musculus Nuclear factor erythroid 2-related factor 2 Activity 20.0 % 10.1016/j.bmcl.2010.01.044
Mus musculus Nuclear factor erythroid 2-related factor 2 Activity 40.0 % 10.1016/j.bmcl.2010.01.044
Mus musculus Nuclear factor erythroid 2-related factor 2 Activity 229.3 % 10.1021/jm401788m
Mus musculus Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1016/j.bmcl.2010.01.044
Mus musculus Nuclear factor erythroid 2-related factor 2 Activity nan None 10.1021/acs.jmedchem.5b00602
Mus musculus Nuclear factor erythroid 2-related factor 2 CD 0.3 uM 10.1021/acs.jmedchem.5b00602
Mus musculus Nuclear factor erythroid 2-related factor 2 FC 1.7 None 10.1016/j.bmc.2018.09.010
Mus musculus Nuclear factor erythroid 2-related factor 2 FC 2.59 None 10.1021/acs.jnatprod.9b01265
Mus musculus Nuclear factor erythroid 2-related factor 2 FC 3.2 None 10.1016/j.bmcl.2010.01.044
Mus musculus Nuclear factor erythroid 2-related factor 2 FC 3.5 None 10.1016/j.bmcl.2010.01.044
Mus musculus Peritoneal macrophage Activity nan None 10.1016/j.ejmech.2021.113599
Mus musculus Peritoneal macrophage CC50 10000.0 nM 10.1016/j.ejmech.2021.113599
Mus musculus Quinone oxidoreductase Activity 0.3 uM 10.1021/np050362q
Mus musculus Quinone oxidoreductase Activity 0.33 uM 10.1021/np050362q
Mus musculus Quinone oxidoreductase Activity 0.49 uM 10.1021/np050362q
Mus musculus Quinone oxidoreductase CD 0.087 ug ml-1 10.1021/np020249p
Mus musculus Quinone oxidoreductase CD 0.087 ug ml-1 10.1021/np030207g
Mus musculus Quinone oxidoreductase CD 0.2 uM 10.1021/jm00027a021
Mus musculus Quinone oxidoreductase CD 0.245 uM 10.1021/np800392w
Mus musculus Quinone oxidoreductase CD 0.43 uM 10.1021/np020522n
Mus musculus Quinone oxidoreductase CD 0.43 uM 10.1021/np0302100
Mus musculus Quinone oxidoreductase CD 0.43 uM 10.1021/np970236p
Mus musculus Quinone oxidoreductase CD 0.49 uM 10.1021/np0106337
Mus musculus Quinone oxidoreductase CD 0.49 uM 10.1021/np030081n
Mus musculus Quinone oxidoreductase CQ 10.6 uM 10.1021/np0106337
Mus musculus Quinone oxidoreductase FC 2.2 None 10.1021/acs.jnatprod.6b01196
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1039/C2MD20196H
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 70.0 % 10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Regulatory protein RhlR Inhibition 42.06 % 10.1021/acs.jmedchem.8b00540
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Regulatory protein RhlR Inhibition nan % 10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Transcriptional activator protein lasR Activity nan None 10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Transcriptional activator protein lasR Inhibition nan % 10.1039/C2MD20196H
Rattus norvegicus Canalicular multispecific organic anion transporter 1 Activity nan None 10.1006/bbrc.2001.4531
Rattus norvegicus HBZY-1 Activity 80.0 % 10.1016/j.ejmech.2019.07.020
Rattus norvegicus Rattus norvegicus T1/2 2.2 hr 10.1016/j.bmcl.2018.01.009
Sus scrofa LLC-PK1 Activity 77.0 % 10.1016/j.bmcl.2014.11.014
Trypanosoma cruzi Trypanosoma cruzi IC50 15000.0 nM 10.1021/jm0201518
Trypanosoma cruzi Trypanosoma cruzi IC50 102000.0 nM 10.1016/j.bmc.2010.01.068
Trypanosoma cruzi Trypanosoma cruzi IC50 120000.0 nM 10.1016/j.bmc.2010.01.068
Trypanosoma cruzi Trypanosoma cruzi IC50 120000.0 nM 10.1021/jm0201518
None ADMET Activity 97.3 % 10.1021/jm2002348
None ADMET Activity nan None 10.1021/acs.jmedchem.5b00602
None ADMET Activity nan None 10.1021/jm300929v
None ADMET Drug uptake nan None 10.1016/j.bmcl.2018.01.009
None ADMET IC50 2.07 ug.mL-1 10.1021/np020249p
None ADMET IC50 2.1 ug.mL-1 10.1021/np030207g
None ADMET IC50 11000.0 nM 10.1016/j.bmcl.2015.05.098
None ADMET IC50 11000.0 nM 10.1021/np0302100
None ADMET IC50 11700.0 nM 10.1021/np0106337
None ADMET IC50 11700.0 nM 10.1021/np030081n
None ADMET IC50 20000.0 nM 10.1016/j.ejmech.2013.07.005
None ADMET Peff nan None 10.1021/acs.jmedchem.1c01883
None ADMET permeability 18.7 10'-4 cm/s 10.1021/jm901846t
None ADMET TI 250.0 None 10.1021/acs.jmedchem.5b00602
None Fibroblast Activity 25.0 % 10.1124/dmd.111.043331
None Fibroblast Ratio 1.75 None 10.1124/dmd.111.043331
None Molecular identity unknown Activity 5.4 % 10.1021/np800233q
None Molecular identity unknown Activity 8.8 % 10.1021/np800233q
None Molecular identity unknown Activity 15.3 % 10.1021/np800233q
None Molecular identity unknown Activity 18.1 % 10.1021/np800233q
None Molecular identity unknown Activity 19.3 % 10.1021/np800233q
None Molecular identity unknown Activity 20.3 % 10.1021/np800233q
None Molecular identity unknown Activity 22.0 % 10.1021/np800233q
None Molecular identity unknown Activity 24.0 % 10.1021/np800233q
None Molecular identity unknown Activity 25.2 % 10.1021/np800233q
None Molecular identity unknown Activity 25.3 % 10.1021/np800233q
None Molecular identity unknown Activity 25.4 % 10.1021/np800233q
None Molecular identity unknown Activity 26.4 % 10.1021/np800233q
None Molecular identity unknown Activity 26.5 % 10.1021/np800233q
None Molecular identity unknown Activity 29.2 % 10.1021/np800233q
None Molecular identity unknown Activity 29.4 % 10.1021/np800233q
None Molecular identity unknown Activity 42.5 % 10.1021/np800233q
None Molecular identity unknown Activity 45.7 % 10.1021/np800233q
None Molecular identity unknown Activity 50.4 % 10.1021/np800233q
None Molecular identity unknown Activity 52.1 % 10.1021/np800233q
None Molecular identity unknown Activity 52.8 % 10.1021/np800233q
None Molecular identity unknown Activity 55.4 % 10.1021/np800233q
None Molecular identity unknown Activity 55.6 % 10.1021/np800233q
None Molecular identity unknown Activity 59.3 % 10.1021/np800233q
None Molecular identity unknown Activity 64.7 % 10.1021/np800233q
None Molecular identity unknown Activity nan None 10.1021/np800233q
None Molecular identity unknown FC 2.4 None 10.1021/jm300929v
None Molecular identity unknown FC 3.5 None 10.1021/jm300929v
None NON-PROTEIN TARGET Activity 40.0 % 10.1021/np800233q
None NON-PROTEIN TARGET Activity 70.0 % 10.1021/np800233q
None NON-PROTEIN TARGET Activity nan None 10.1021/np800233q
None NON-PROTEIN TARGET IC50 6250.0 nM 10.1021/np800233q
None NON-PROTEIN TARGET IC50 11000.0 nM 10.1021/np970236p
None NON-PROTEIN TARGET IC50 13270.0 nM 10.1016/j.ejmech.2013.03.045
None NON-PROTEIN TARGET IC50 27300.0 nM 10.1021/np020522n
None NON-PROTEIN TARGET IC50 95000.0 nM 10.1021/np800233q
None No relevant target Activity nan None 10.1021/acs.jmedchem.1c01883
None No relevant target Activity nan None 10.1021/acs.jmedchem.9b00723
None No relevant target Daq 9.5 10'-6cm2/s 10.1021/jm901846t
None No relevant target Drug degradation 60.0 % 10.1016/j.ejmech.2018.07.038
None No relevant target Drug uptake nan None 10.1016/j.bmcl.2018.01.009
None No relevant target LogP 1.68 None 10.1021/jm901846t
None No relevant target Solubility 271000.0 nM 10.1016/j.bmc.2018.12.026
None No relevant target Stability nan % 10.1016/j.bmcl.2015.08.065
None Unchecked Activity 0.26 uM 10.1016/j.ejmech.2006.12.012
None Unchecked Activity 0.28 uM 10.1016/j.ejmech.2006.12.012
None Unchecked Activity 0.77 % 10.1021/np800233q
None Unchecked Activity 0.88 % 10.1021/np800233q
None Unchecked Activity 0.96 % 10.1021/np800233q
None Unchecked Activity 1.13 % 10.1021/np800233q
None Unchecked Activity 1.41 % 10.1021/np800233q
None Unchecked Activity 6.13 % 10.1021/np800233q
None Unchecked Activity 22.3 % 10.1021/np800233q
None Unchecked Activity 31.9 % 10.1021/np800233q
None Unchecked Activity 35.0 % 10.1016/j.ejmech.2017.03.028
None Unchecked Activity nan None 10.1016/j.ejmech.2010.03.023
None Unchecked Activity nan None 10.1016/j.ejmech.2017.03.028
None Unchecked Activity nan None 10.1021/acs.jmedchem.5b00602
None Unchecked Activity nan None 10.1021/acs.jnatprod.6b01196
None Unchecked Activity nan None 10.1021/jm300929v
None Unchecked Activity nan None 10.1021/np800233q
None Unchecked EC50 2089.3 nM 10.1016/j.bmc.2018.12.026
None Unchecked FC 2.52 None 10.1016/j.ejmech.2017.03.028
None Unchecked IC50 5900.0 nM 10.1021/np050362q
None Unchecked IC50 6300.0 nM 10.1021/np050362q
None Unchecked IC50 7600.0 nM 10.1021/np050362q
None Unchecked IC50 15700.0 nM 10.1016/j.bmcl.2016.09.018
None Unchecked IC50 15700.0 nM 10.1021/acs.jnatprod.6b01196
None Unchecked IC50 16830.0 nM 10.1016/j.ejmech.2020.112441
None Unchecked IC50 18100.0 nM 10.1016/j.bmcl.2018.06.042
None Unchecked IC50 18100.0 nM 10.1016/j.ejmech.2017.03.028
None Unchecked IC50 25130.0 nM 10.1016/j.ejmech.2020.112441
None Unchecked IC50 100000.0 nM 10.1016/j.bmc.2018.12.026
None Unchecked IC50 nan None 10.1021/acs.jmedchem.1c01883
None Unchecked Inhibition 83.7 % 10.1021/np020522n
None Unchecked Inhibition 83.7 % 10.1021/np0302100
None Unchecked Ratio 1.1 None 10.1021/np0106337
None Unchecked Ratio 4.22 None 10.1016/j.bmc.2008.12.052
None Unchecked Ratio 7.2 None 10.1021/np020522n
None Unchecked Ratio 16.0 None 10.1021/np050362q
None Unchecked Ratio 18.0 None 10.1021/np050362q
None Unchecked Ratio 21.0 None 10.1021/np050362q
None Unchecked Ratio 23.8 None 10.1021/np020249p
None Unchecked Ratio 23.9 None 10.1021/np0106337
None Unchecked Ratio 23.9 None 10.1021/np030081n
None Unchecked Ratio 24.1 None 10.1021/np030207g
None Unchecked Ratio 25.0 None 10.1021/np0302100
None Unchecked Ratio 25.0 None 10.1021/np970236p
None Unchecked Ratio 27.0 None 10.1016/j.bmcl.2015.05.098
None Unchecked Ratio 29.5 None 10.1016/j.bmcl.2016.09.018

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT012025 CS(=O)CCCC/C([S-])=N/OS(=O)(=O)O>>CS(=O)CCCCN=C=S 69288