Showing entry for Dequalinium


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0042091
Compound NameDequalinium
Structure
FormulaC30H38N4
InchiKeyPCSWXVJAIHCTMO-UHFFFAOYSA-P
SMILESCc1cc(=[NH2+])c2c(n1CCCCCCCCCCn1c(C)cc(=[NH2+])c3c1cccc3)cccc2
InchiInChI=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+2
IUPAC1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
Molecular Weight456.33
Pubchem Id2993
Chembl IdCHEMBL333826
Targets of Information Source
DrugBank DB04209
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
P31224 BXGT009517 Multidrug efflux pump subunit AcrB reviewed - acrB approved; investigational -
P98170 BXGT012231 E3 ubiquitin-protein ligase XIAP reviewed Enzyme modulator XIAP approved; investigational antagonist,inhibitor
P29973 BXGT009389 cGMP-gated cation channel alpha-1 reviewed Ion channel CNGA1 approved; investigational blocker
Q12791 BXGT013264 Calcium-activated potassium channel subunit alpha-1 reviewed Ion channel KCNMA1 approved; investigational inhibitor
P0A0N4 BXGT006974 HTH-type transcriptional regulator QacR reviewed - qacR approved; investigational -
PDB DEQ
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
P0A0N4 BXGT006974 HTH-type transcriptional regulator QacR reviewed qacR - - - - -
P31224 BXGT009517 Multidrug efflux pump subunit AcrB reviewed acrB - - - - -
Q9AMP1 BXGT020080 Chitinase A unreviewed chiA - - - - -
P0A0N3 BXGT006973 HTH-type transcriptional regulator QacR reviewed qacR - - - - -
A0A0F6AY66 BXGT000179 Putative regulatory protein unreviewed STM14_0676 - - - - -
Binding DB 50048403
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT021681 Small conductance calcium-activated potassium channel protein 3 reviewed Ion channel KCNN3 - 1300 - -
reviewed BXGT021681 Small conductance calcium-activated potassium channel protein 3 reviewed Ion channel KCNN3 - 2000 - -
reviewed BXGT011678 Small conductance calcium-activated potassium channel protein 3 reviewed Kcnn3 140 - - -
reviewed BXGT011678 Small conductance calcium-activated potassium channel protein 3 reviewed Kcnn3 - - 180 -
CHEMBL CHEMBL333826
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 1584 nM
P51151 BXGT010837 Ras-related protein Rab-9A reviewed - RAB9A Potency '=' 158489 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 - - -
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 4466 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 3162 nM
P42345 BXGT010304 Serine/threonine-protein kinase mTOR reviewed Kinase MTOR Potency '=' 7362 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 31622 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 15848 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 15848 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 15848 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 - - -
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 891 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 25118 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 9528 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 10000 nM
P15289 BXGT008102 Arylsulfatase A reviewed Enzyme ARSA Potency - 5358 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 10000 nM
P49798 BXGT010745 Regulator of G-protein signaling 4 reviewed Enzyme modulator RGS4 Potency - 23778 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency '=' 31622 nM
Q99714 BXGT019954 3-hydroxyacyl-CoA dehydrogenase type-2 reviewed Enzyme HSD17B10 Potency '=' 15848 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 1584 nM
P42858 BXGT010341 Huntingtin reviewed - HTT Potency '=' 7943 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 2238 nM
P37840 BXGT010015 Alpha-synuclein reviewed Transporter SNCA Potency - 23109 nM
Q99549 BXGT019932 M-phase phosphoprotein 8 reviewed Epigenetic regulator MPHOSPH8 Potency - 37685 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 10000 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 20596 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 6309 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 31622 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 22387 nM
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 1584 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 12589 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 1995 nM
P16050 BXGT008184 Arachidonate 15-lipoxygenase reviewed Enzyme ALOX15 Potency '=' 19952 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 39810 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 7943 nM
P02545 BXGT005889 Prelamin-A/C reviewed - LMNA Potency '=' 794 nM
P39748 BXGT010134 Flap endonuclease 1 reviewed Enzyme FEN1 Potency - 21192 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 6309 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 8196 nM
Q99714 BXGT019954 3-hydroxyacyl-CoA dehydrogenase type-2 reviewed Enzyme HSD17B10 Potency '=' 19952 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 3548 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 39810 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 39810 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 29934 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 - - -
P40225 BXGT010168 Thrombopoietin reviewed - THPO Potency '=' 5011 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 35481 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 22387 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 10000 nM
P16050 BXGT008184 Arachidonate 15-lipoxygenase reviewed Enzyme ALOX15 Potency '=' 39810 nM
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 10000 nM
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 5011 nM
P05067 BXGT006306 Amyloid-beta precursor protein reviewed Enzyme modulator APP Potency - 16360 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 26679 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 12589 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 12589 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 2238 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 15848 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 39810 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 12589 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 3162 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 44668 nM
P21728 BXGT008686 D(1A) dopamine receptor reviewed G-protein coupled receptor DRD1 Potency - 12589 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 44668 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 3162 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 1778 nM
O15118 BXGT004127 NPC intracellular cholesterol transporter 1 reviewed Transporter NPC1 Potency '=' 183563 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 14125 nM
P42345 BXGT010304 Serine/threonine-protein kinase mTOR reviewed Kinase MTOR Potency '=' 18492 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 35481 nM
P25094 BXGT009014 Peripheral myelin protein 22 reviewed - Pmp22 Potency - 3463 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 32629 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 39810 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 9441 nM
Q99714 BXGT019954 3-hydroxyacyl-CoA dehydrogenase type-2 reviewed Enzyme HSD17B10 Potency '=' 31622 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 7943 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 35481 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 7499 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05303 Lagerstroemia indica Lagerstroemia indica Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease