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Dequalinium

AlkaPlorer ID: AK092771

Synonym: None

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

Structure

SMILES: CC1=CC(=N)C2=CC=CC=C2N1CCCCCCCCCCN1C(C)=CC(=[NH2+])C2=CC=CC=C21

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InChI: InChI=1S/C30H38N4/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/p+1

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InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-O

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Reference

PubChem CID: 170846803

NPASS: NPC313449

COCONUT: CNP0212666

Properties Information

Molecule Weight: 455.6700000000002

TPSA？: 59.3

MolLogP？: 5.173110000000004

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 4466.8 nM None
Homo sapiens Acetylcholinesterase AC50 26.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 8733.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 3206.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 23869.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 464.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-synuclein Potency 23109.3 nM None
Homo sapiens Amyloid-beta A4 protein Potency 16360.1 nM None
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Arachidonate 15-lipoxygenase Potency 19952.6 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 39810.7 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 1584.9 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 5011.9 nM None
Homo sapiens Ataxin-2 Potency 15848.9 nM None
Homo sapiens Ataxin-2 Potency 22387.2 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 8196.1 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 32629.4 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 14125.4 nM None
Homo sapiens ATP-dependent DNA helicase Q1 Potency 39810.7 nM None
Homo sapiens Cellular tumor antigen p53 Potency 31622.8 nM None
Homo sapiens Cerebroside-sulfatase Potency 5358.2 nM None
Homo sapiens Chromobox protein homolog 1 Potency 44668.4 nM None
Homo sapiens Cyclooxygenase-1 AC50 1566.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 14836.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 10000.0 nM None
Homo sapiens Cytochrome P450 1A2 AC50 15848.93 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 10000.0 nM None
Homo sapiens Cytochrome P450 2D6 AC50 15848.93 nM None
Homo sapiens Cytochrome P450 2D6 AC50 31622.78 nM None
Homo sapiens Cytochrome P450 2D6 Potency 10000.0 nM None
Homo sapiens Cytochrome P450 2D6 Potency 15848.9 nM None
Homo sapiens Cytochrome P450 2D6 Potency 31622.8 nM None
Homo sapiens Cytochrome P450 3A4 AC50 1584.89 nM None
Homo sapiens Cytochrome P450 3A4 AC50 3162.28 nM None
Homo sapiens Cytochrome P450 3A4 AC50 6309.57 nM None
Homo sapiens Cytochrome P450 3A4 Potency 1584.9 nM None
Homo sapiens Cytochrome P450 3A4 Potency 3162.3 nM None
Homo sapiens Cytochrome P450 3A4 Potency 6309.6 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 39810.7 nM None
Homo sapiens DNA polymerase kappa Potency 3548.1 nM None
Homo sapiens DNA polymerase kappa Potency 26679.5 nM None
Homo sapiens Dopamine D1 receptor AC50 1043.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor Potency 12589.3 nM None
Homo sapiens Dopamine D3 receptor AC50 79.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 890.3 nM 10.1038/s41467-023-40064-9
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 19952.6 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Estrogen receptor alpha AC50 20832.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Flap endonuclease 1 Potency 21192.3 nM None
Homo sapiens HEK293 Potency 18348.9 nM None
Homo sapiens HERG AC50 132.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 81.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -8.0 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -6.13 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 7943.3 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 29934.9 nM None
Homo sapiens Huntingtin Potency 7943.3 nM None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 1995.3 nM None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 10000.0 nM None
Homo sapiens LNCaP IC50 4.94 ug.mL-1 10.1016/j.ejmech.2015.04.023
Homo sapiens LNCaP Inhibition nan % 10.1016/j.ejmech.2015.04.023
Homo sapiens Lysine-specific demethylase 4D-like Potency 35481.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 12589.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 3162.3 nM None
Homo sapiens Monoamine oxidase A AC50 16838.8 nM 10.1038/s41467-023-40064-9
Homo sapiens M-phase phosphoprotein 8 Potency 37685.8 nM None
Homo sapiens Mu opioid receptor AC50 683.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 611.3 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 49.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Niemann-Pick C1 protein Potency 183563.5 nM None
Homo sapiens Norepinephrine transporter AC50 1465.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 20596.2 nM None
Homo sapiens Phosphodiesterase 3A AC50 10039.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 3156.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 794.3 nM None
Homo sapiens Progesterone receptor AC50 16035.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Ras-related protein Rab-9A Potency 158489.3 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 23778.1 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 7362.1 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 18492.7 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 2525.9 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 185.4 nM 10.1038/s41467-023-40064-9
Homo sapiens SH-SY5Y Potency 22387.2 nM None
Homo sapiens Solute carrier family 22 member 3 Inhibition 66.6 % 10.1021/acs.jmedchem.2c01075
Homo sapiens Survival motor neuron protein Potency 12589.3 nM None
Homo sapiens Thrombin AC50 28789.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombopoietin Potency 5011.9 nM None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid stimulating hormone receptor Potency 7943.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 7499.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9441.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 22387.2 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 44668.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 35481.3 nM None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Mus musculus Nuclear receptor ROR-gamma Potency 2238.7 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 181.1 nM None
Rattus norvegicus GABA receptor alpha-1 subunit AC50 24572.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Inositol monophosphatase 1 Potency 10000.0 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 1778.3 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 2238.7 nM None
Rattus norvegicus Peripheral myelin protein 22 Potency 3463.7 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 891.3 nM None
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 2592.9 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 25.14 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score -0.1244 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.25 % 10.6019/CHEMBL4495565
Trypanosoma brucei 6-phospho-1-fructokinase Potency 9528.3 nM None
Trypanosoma cruzi Cruzipain Potency 12589.3 nM None
Trypanosoma cruzi Cruzipain Potency 25118.9 nM None
None NON-PROTEIN TARGET IC50 10.33 ug.mL-1 10.1016/j.ejmech.2015.04.023
None NON-PROTEIN TARGET IC50 24.6 ug.mL-1 10.1016/j.ejmech.2015.04.023
None NON-PROTEIN TARGET Inhibition nan % 10.1016/j.ejmech.2015.04.023
None Unchecked IC50 1292.6 nM None
None Unchecked IC50 2454.1 nM None
None Unchecked IC50 3833.8 nM None
None Unchecked IC50 5717.2 nM None
None Unchecked IC50 10000.0 nM None
None Unchecked IC50 15870.1 nM None
None Unchecked IC50 20000.0 nM None
None Unchecked Potency 3981.1 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 15471.9 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Potency 31622.8 nM None

Metabolism Information