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Dequalinium Chloride

AlkaPlorer ID: AK003441

Synonym: None

IUPAC Name: 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;dichloride

Structure

SMILES: CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-]

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InChI: InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H

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InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 527.5840000000002

TPSA？: 59.8

MolLogP？: 0.1782400000000045

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans MIC 5500.0 nM 10.1016/j.bmc.2007.03.018
Cryptococcus neoformans Cryptococcus neoformans MIC 11000.0 nM 10.1016/j.bmc.2007.03.018
Escherichia coli K-12 Endonuclease 4 Potency 14125.4 nM None
Homo sapiens 786-0 GI50 2691.53 nM None
Homo sapiens A498 GI50 5188.0 nM None
Homo sapiens A549 GI50 887.16 nM None
Homo sapiens ACHN GI50 1111.73 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 1584.9 nM None
Homo sapiens Bloom syndrome protein Potency 2818.4 nM None
Homo sapiens BT-549 GI50 1002.31 nM None
Homo sapiens CAKI-1 GI50 7063.18 nM None
Homo sapiens CCRF-CEM GI50 2113.49 nM None
Homo sapiens Cellular tumor antigen p53 Potency 19952.6 nM None
Homo sapiens COLO 205 GI50 1333.52 nM None
Homo sapiens Cytochrome P450 3A4 Potency 15848.9 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 35481.3 nM None
Homo sapiens DNA polymerase beta Potency 31622.8 nM None
Homo sapiens DNA polymerase iota Potency 37685.8 nM None
Homo sapiens DNA polymerase kappa Potency 7943.3 nM None
Homo sapiens DU-145 GI50 2735.27 nM None
Homo sapiens EKVX GI50 1815.52 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 39810.7 nM None
Homo sapiens Geminin Potency 15848.9 nM None
Homo sapiens HCC 2998 GI50 903.65 nM None
Homo sapiens HCT-116 GI50 1312.2 nM None
Homo sapiens HCT-15 GI50 4305.27 nM None
Homo sapiens HEK293 Potency 1778.3 nM None
Homo sapiens HepG2 IC50 100000.0 nM 10.1073/pnas.1118370109
Homo sapiens HepG2 IC50 relative 14400.0 nM 10.6019/EOS300108
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 50118.7 nM None
Homo sapiens HL-60 GI50 533.33 nM None
Homo sapiens HOP-62 GI50 1870.68 nM None
Homo sapiens HOP-92 GI50 3622.43 nM None
Homo sapiens Hs-578T GI50 1958.84 nM None
Homo sapiens HT-29 GI50 1000.0 nM None
Homo sapiens Huh-7 CC50 30990.0 nM 10.1073/pnas.0802982105
Homo sapiens IGROV-1 GI50 1717.91 nM None
Homo sapiens K562 GI50 379.31 nM None
Homo sapiens KM12 GI50 690.24 nM None
Homo sapiens LOX IMVI GI50 1114.29 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 35481.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 39810.7 nM None
Homo sapiens M14 GI50 2594.18 nM None
Homo sapiens Malme-3M GI50 3047.89 nM None
Homo sapiens MCF7 GI50 422.67 nM None
Homo sapiens MDA-MB-231 GI50 1823.9 nM None
Homo sapiens MDA-MB-435 GI50 540.75 nM None
Homo sapiens MDA-N GI50 1333.52 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 4466.8 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 7943.3 nM None
Homo sapiens MOLT-4 GI50 963.83 nM None
Homo sapiens M-phase phosphoprotein 8 Potency 50118.7 nM None
Homo sapiens NCI/ADR-RES GI50 10519.62 nM None
Homo sapiens NCI-H226 GI50 3365.12 nM None
Homo sapiens NCI-H23 GI50 410.2 nM None
Homo sapiens NCI-H322M GI50 3069.02 nM None
Homo sapiens NCI-H460 GI50 539.51 nM None
Homo sapiens NCI-H522 GI50 751.62 nM None
Homo sapiens Neuropeptide S receptor Potency 12589.3 nM None
Homo sapiens OVCAR-3 GI50 2269.86 nM None
Homo sapiens OVCAR-4 GI50 2426.61 nM None
Homo sapiens OVCAR-5 GI50 2338.84 nM None
Homo sapiens OVCAR-8 GI50 1901.08 nM None
Homo sapiens PC-3 GI50 1066.6 nM None
Homo sapiens Peripheral myelin protein 22 Potency 33807.8 nM None
Homo sapiens Prelamin-A/C Potency 5011.9 nM None
Homo sapiens RPMI-8226 GI50 374.97 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 39810.7 nM None
Homo sapiens RXF 393 GI50 10375.28 nM None
Homo sapiens SF-268 GI50 1386.76 nM None
Homo sapiens SF-295 GI50 1276.44 nM None
Homo sapiens SF-539 GI50 1832.31 nM None
Homo sapiens SK-MEL-2 GI50 1887.99 nM None
Homo sapiens SK-MEL-28 GI50 879.02 nM None
Homo sapiens SK-MEL-5 GI50 528.45 nM None
Homo sapiens SK-OV-3 GI50 2393.32 nM None
Homo sapiens Small conductance calcium-activated potassium channel protein 3 IC50 1300.0 nM 10.1016/j.bmcl.2008.08.023
Homo sapiens Small conductance calcium-activated potassium channel protein 3 IC50 2000.0 nM 10.1016/j.bmcl.2008.08.023
Homo sapiens SN12C GI50 1448.77 nM None
Homo sapiens SNB-19 GI50 783.43 nM None
Homo sapiens SNB-75 GI50 986.28 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 158.8 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 111.42 % 10.1124/mol.112.084152
Homo sapiens SR GI50 472.06 nM None
Homo sapiens Survival motor neuron protein Potency 6309.6 nM None
Homo sapiens Survival motor neuron protein Potency 14125.4 nM None
Homo sapiens SW-620 GI50 2218.2 nM None
Homo sapiens T47D GI50 948.42 nM None
Homo sapiens TK-10 GI50 4092.61 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 707.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2059.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2269.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 3264.3 nM None
Homo sapiens U-251 GI50 258.23 nM None
Homo sapiens UACC-257 GI50 2910.72 nM None
Homo sapiens UACC-62 GI50 1819.7 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 100000.0 nM None
Homo sapiens UO-31 GI50 4425.88 nM None
Influenza A virus Nonstructural protein 1 Potency 4466.8 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 5011.9 nM None
Plasmodium berghei Plasmodium berghei IC50 1710.0 nM 10.1073/pnas.1118370109
Plasmodium falciparum Plasmodium falciparum EC50 19.7 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum EC50 61.4 nM 10.1073/pnas.0802982105
Plasmodium falciparum Plasmodium falciparum IC50 0.01 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 0.07 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 0.09 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 0.1 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 0.14 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 0.56 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 7.943 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 63.1 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 79.43 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 100.0 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 125.89 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum IC50 134.0 nM 10.1073/pnas.1118370109
Plasmodium falciparum Plasmodium falciparum IC50 501.19 nM 10.1038/nchembio.215
Plasmodium falciparum Plasmodium falciparum Potency 369.6 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1041792.9 nM None
Plasmodium yoelii Plasmodium yoelii Activity nan None 10.1126/science.1211936
Plasmodium yoelii Plasmodium yoelii IC50 566.0 nM 10.1126/science.1211936
Plasmodium yoelii Plasmodium yoelii Schizont size 40.29 um 10.1126/science.1211936
Rattus norvegicus Inositol monophosphatase 1 Potency 3981.1 nM None
Rattus norvegicus Rattus norvegicus EMR 1.0 None 10.1016/0960-894X(95)00073-3
Rattus norvegicus Rattus norvegicus EMR 1.0 None 10.1021/jm00004a005
Rattus norvegicus Rattus norvegicus EMR 1.0 None 10.1021/jm950838a
Rattus norvegicus Rattus norvegicus EMR 1.0 None 10.1021/jm970571a
Rattus norvegicus Rattus norvegicus IC50 490.0 nM 10.1021/jm000904v
Rattus norvegicus Rattus norvegicus IC50 570.0 nM 10.1021/jm970571a
Rattus norvegicus Rattus norvegicus IC50 650.0 nM 10.1021/jm950884a
Rattus norvegicus Rattus norvegicus IC50 740.0 nM 10.1016/0960-894X(95)00073-3
Rattus norvegicus Rattus norvegicus IC50 740.0 nM 10.1021/jm00004a005
Rattus norvegicus Rattus norvegicus IC50 900.0 nM 10.1021/jm950838a
Rattus norvegicus Rattus norvegicus pEMR 0.0 None 10.1016/0960-894X(95)00073-3
Rattus norvegicus Rattus norvegicus Ratio 1.0 None 10.1021/jm950884a
Rattus norvegicus Small conductance calcium-activated potassium channel Activity 58.0 % 10.1021/jm070412j
Rattus norvegicus Small conductance calcium-activated potassium channel EMR 1.0 None 10.1021/jm9902537
Rattus norvegicus Small conductance calcium-activated potassium channel IC50 650.0 nM 10.1021/jm9902537
Rattus norvegicus Small conductance calcium-activated potassium channel IC50 740.0 nM 10.1021/jm00018a013
Rattus norvegicus Small conductance calcium-activated potassium channel IC50 900.0 nM 10.1016/j.bmcl.2004.06.011
Rattus norvegicus Small conductance calcium-activated potassium channel IC50 1000.0 nM 10.1021/jm950520i
Rattus norvegicus Small conductance calcium-activated potassium channel Ki 221.0 nM 10.1021/jm070412j
Rattus norvegicus Small conductance calcium-activated potassium channel protein 3 EMR 1.0 None 10.1016/j.bmc.2007.05.054
Rattus norvegicus Small conductance calcium-activated potassium channel protein 3 Kd 180.0 nM 10.1021/jm800809f
Rattus norvegicus Small conductance calcium-activated potassium channel protein 3 Ki 140.0 nM 10.1021/jm800809f
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 7.191 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 65.65 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.01137 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus FC 4.0 None 10.1128/aac.00430-07
Staphylococcus aureus Staphylococcus aureus MIC50 1.25 ug.mL-1 10.1128/aac.00430-07
Staphylococcus aureus Staphylococcus aureus MIC90 5.0 ug.mL-1 10.1128/aac.00430-07
Trypanosoma cruzi Cruzipain Potency 15848.9 nM None
None ADMET Activity nan None 10.1016/j.bmc.2007.03.018
None ADMET EMR 1.0 None 10.1021/jm000904v
None NON-PROTEIN TARGET EC50 1418.0 nM 10.1038/nchembio873
None NON-PROTEIN TARGET EC50 1474.0 nM 10.1038/nchembio873
None NON-PROTEIN TARGET Potency 50.1 nM None
None NON-PROTEIN TARGET Potency 89.1 nM None
None NON-PROTEIN TARGET Potency 112.2 nM None
None NON-PROTEIN TARGET Potency 125.9 nM None
None NON-PROTEIN TARGET Potency 141.3 nM None
None NON-PROTEIN TARGET Potency 251.2 nM None
None NON-PROTEIN TARGET Potency 2238.7 nM None
None Nucleic Acid Delta Tm 1.3 degrees C 10.1016/j.bmcl.2012.02.020
None Nucleic Acid Delta Tm 19.5 degrees C 10.1016/j.bmcl.2012.02.020
None Nucleic Acid Delta Tm 40.7 degrees C 10.1016/j.bmcl.2012.02.020
None Unchecked EMR 1.0 None 10.1021/jm00018a013
None Unchecked IC50 1000.0 nM 10.1016/j.bmcl.2008.08.023
None Unchecked IC50 1700.0 nM 10.1016/j.bmcl.2004.05.031
None Unchecked IFI 5.789 % 10.1073/pnas.0802982105
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki 221.0 nM 10.1016/j.bmcl.2008.03.069
None Unchecked Potency 28.2 nM None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 3981.1 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 9196.2 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 39810.7 nM None
None Unchecked Ratio EC50 0.962 None 10.1038/nchembio873

Metabolism Information