Detailed information for compound 31017

Basic information

Technical information
  • TDR Targets ID: 31017
  • Name: N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane -1,3-diamine
  • MW: 324.377 | Formula: C18H20N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C
  • InChi: 1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
  • InChiKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N',N'-dimethyl-N-(1-nitro-9-acridinyl)propane-1,3-diamine
  • dimethyl-[3-[(1-nitroacridin-9-yl)amino]propyl]amine
  • Nitracrine
  • 9-(3-dimethylaminopropylamino)-N-hydroxyacridin-1-amine oxide
  • N-[9-(3-dimethylaminopropylamino)acridin-1-yl]-N-oxidohydroxylamine
  • N-[9-(3-dimethylaminopropylamino)acridin-1-yl]-N-oxido-hydroxylamine
  • 9-(3-dimethylaminopropylamino)-N-hydroxy-acridin-1-amine oxide
  • N-[9-(3-dimethylaminopropylamino)-1-acridinyl]-N-oxidohydroxylamine
  • 9-(3-dimethylaminopropylamino)-N-hydroxy-1-acridinamine oxide
  • 3-dimethylaminopropyl-(1-nitroacridin-9-yl)amine
  • 4533-39-5
  • AIDS-128235
  • NCI60_001977
  • 1,3-Propanediamine, N,N-dimethyl-N'-(1-nitro-9-acridinyl)- (9CI)
  • 1-Nitro-9-(3'-dimethylaminopropylamino)-acridine
  • 1-Nitro-9-(dimethylaminopropylamino)acridine
  • 9-((3-(Dimethylamino)propyl)amino)-1-nitroacridine
  • ACRIDINE, 9-(3-(DIMETHYLAMINO)PROPYLAMINO)-1-NITRO-
  • 1,3-Propanediamine, N,N-dimethyl-N'-(1-nitro-9-acridinyl)-, dihydrochloride
  • CCRIS 1973
  • Nitracrina [INN-Spanish]
  • Nitracrine [INN]
  • Nitracrinum [INN-Latin]
  • 9-((3-(Dimethylamino)propyl)amino)-1-(hydroxy(oxido)amino)acridine
  • AIDS128235
  • NSC247561

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nAChR subunit 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0347 0.18 0.5059
Schistosoma mansoni septate junction protein 0.0133 0.028 0.0786
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Trypanosoma brucei ingi protein (ORF1) 0.0125 0.0223 0.007
Loa Loa (eye worm) Notch2 0.0133 0.028 0.0786
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0115 0.0154 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Trichomonas vaginalis ribonuclease H1, putative 0.0115 0.0154 0.5
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Toxoplasma gondii PAN domain-containing protein 0.0687 0.4201 1
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.011 0.0117 0.0468
Loa Loa (eye worm) GABA receptor subunit 0.0128 0.0247 0.0694
Echinococcus granulosus protein jagged 1 0.0133 0.028 0.1119
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Echinococcus multilocularis Tolloid protein 1 0.0347 0.18 0.7201
Loa Loa (eye worm) TK/ROR protein kinase 0.0142 0.0346 0.0971
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0446 0.2499 1
Loa Loa (eye worm) hypothetical protein 0.014 0.0335 0.0941
Brugia malayi RNase H family protein 0.0115 0.0154 0.0432
Brugia malayi Cadherin domain containing protein 0.0133 0.028 0.0786
Onchocerca volvulus 0.0133 0.028 0.0786
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.011 0.0117 0.0329
Echinococcus multilocularis neurogenic locus protein delta 0.0133 0.028 0.1119
Brugia malayi MH2 domain containing protein 0.012 0.0188 0.053
Loa Loa (eye worm) hypothetical protein 0.0446 0.2499 0.7025
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0238 0.1022 0.2873
Brugia malayi Cadherin domain containing protein 0.0133 0.028 0.0786
Onchocerca volvulus Putative nachr subunit 0.0446 0.2499 0.7025
Brugia malayi RNase H family protein 0.0115 0.0154 0.0432
Echinococcus granulosus protein jagged 2 0.0133 0.028 0.1119
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus multilocularis notch 0.0133 0.028 0.1119
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0238 0.1022 0.409
Schistosoma mansoni notch 0.0133 0.028 0.0786
Brugia malayi Protein kinase domain containing protein 0.0142 0.0346 0.0971
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0596 0.3558 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus multilocularis neurogenic locus notch protein 0.0133 0.028 0.1119
Echinococcus multilocularis ribonuclease H1 0.0115 0.0154 0.0616
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0238 0.1022 0.2873
Echinococcus multilocularis protein jagged 1 0.0133 0.028 0.1119
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.011 0.0117 0.0329
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0238 0.1022 0.2873
Onchocerca volvulus 0.014 0.0335 0.0941
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0347 0.18 0.5059
Echinococcus granulosus ribonuclease H1 0.0115 0.0154 0.0616
Schistosoma mansoni tyrosine kinase 0.0294 0.1423 0.4
Echinococcus multilocularis neurogenic locus notch protein 4 0.0133 0.028 0.1119
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0446 0.2499 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0128 0.0247 0.0694
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0238 0.1022 0.409
Echinococcus multilocularis nAChR subunit 0.0128 0.0247 0.0989
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0238 0.1022 0.2873
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0128 0.0247 0.0694
Treponema pallidum ribonuclease H (rnhA) 0.0115 0.0154 0.5
Onchocerca volvulus 0.0596 0.3558 1
Loa Loa (eye worm) hypothetical protein 0.0596 0.3558 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Loa Loa (eye worm) notch protein 0.0133 0.028 0.0786
Echinococcus granulosus neural cadherin 0.0133 0.028 0.1119
Onchocerca volvulus Arrow homolog 0.0347 0.18 0.5059
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.011 0.0117 0.0329
Echinococcus multilocularis neural cadherin 0.0133 0.028 0.1119
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus granulosus protein jagged 1 0.0133 0.028 0.1119
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0238 0.1022 0.409
Onchocerca volvulus Ribonuclease H1 homolog 0.0115 0.0154 0.0432
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0128 0.0247 0.0694
Toxoplasma gondii EGF family domain-containing protein 0.0133 0.028 0.0311
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.011 0.0117 0.0468
Schistosoma mansoni neurotransmitter gated ion channel 0.011 0.0117 0.0329
Schistosoma mansoni notch 0.0133 0.028 0.0786
Brugia malayi Muscle positioning protein 4 0.0133 0.028 0.0786
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0238 0.1022 0.2873
Brugia malayi excitatory GABA receptor EXP-1A 0.0238 0.1022 0.2873
Loa Loa (eye worm) ACC-1 protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.011 0.0117 0.0329
Onchocerca volvulus 0.0128 0.0247 0.0694
Schistosoma mansoni neurotransmitter gated ion channel 0.011 0.0117 0.0329
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.011 0.0117 0.0468
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0238 0.1022 0.2873
Echinococcus multilocularis nAChR subunit 0.0238 0.1022 0.409
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.03 0.1461 0.5845
Echinococcus multilocularis slit 2 protein 0.0133 0.028 0.1119
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Toxoplasma gondii calcium binding egf domain-containing protein 0.0347 0.18 0.4067
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Schistosoma mansoni hypothetical protein 0.043 0.2387 0.6709
Echinococcus granulosus fibropellin Ia 0.0133 0.028 0.1119
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0238 0.1022 0.409
Onchocerca volvulus 0.0133 0.028 0.0786
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0347 0.18 0.5059
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0238 0.1022 0.409
Schistosoma mansoni hypothetical protein 0.014 0.0335 0.0941
Echinococcus granulosus notch 0.0133 0.028 0.1119
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0347 0.18 0.5059
Onchocerca volvulus 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0347 0.18 0.5059
Echinococcus granulosus slit 2 protein 0.0133 0.028 0.1119
Onchocerca volvulus 0.011 0.0117 0.0329
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.011 0.0117 0.0329
Echinococcus granulosus glycine receptor subunit beta 0.0238 0.1022 0.409
Brugia malayi Cation transporter family protein 0.0238 0.1022 0.2873
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0133 0.028 0.0786
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0238 0.1022 0.2873
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Onchocerca volvulus 0.0596 0.3558 1
Trypanosoma brucei unspecified product 0.0125 0.0223 0.007
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Schistosoma mansoni neurotransmitter gated ion channel 0.0128 0.0247 0.0694
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Onchocerca volvulus 0.0128 0.0247 0.0694
Echinococcus granulosus protein jagged 2 0.0133 0.028 0.1119
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0486 0.2783 0.7821
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0238 0.1022 0.409
Brugia malayi Fibulin-1 precursor 0.0347 0.18 0.5059
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0188 0.053
Giardia lamblia High cysteine protein 0.0133 0.028 1
Echinococcus multilocularis fat cadherin tumor suppressor 0.0133 0.028 0.1119
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0347 0.18 0.5059
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Schistosoma mansoni notch 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Schistosoma mansoni notch 0.0133 0.028 0.0786
Echinococcus granulosus Tolloid protein 1 0.0347 0.18 0.7201
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0596 0.3558 1
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus multilocularis glycine receptor subunit beta 0.0238 0.1022 0.409
Brugia malayi Calcium binding EGF domain containing protein 0.0133 0.028 0.0786
Brugia malayi hypothetical protein 0.011 0.0117 0.0329
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) acetylcholine receptor protein 0.011 0.0117 0.0329
Brugia malayi RNase H family protein 0.0115 0.0154 0.0432
Entamoeba histolytica hypothetical protein 0.0128 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Echinococcus multilocularis neurogenic locus notch protein 0.0133 0.028 0.1119
Onchocerca volvulus Putative cubilin 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Brugia malayi hypothetical protein 0.011 0.0117 0.0329
Schistosoma mansoni phosphoglucomutase 0.0115 0.0154 0.0432
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Loa Loa (eye worm) ACC-1 protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0238 0.1022 0.2873
Echinococcus granulosus glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Echinococcus multilocularis tissue type plasminogen activator 0.014 0.0335 0.134
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Onchocerca volvulus 0.0133 0.028 0.0786
Schistosoma mansoni egf-like domain protein 0.0347 0.18 0.5059
Echinococcus granulosus neurogenic locus notch protein 0.0133 0.028 0.1119
Toxoplasma gondii calcium binding egf domain-containing protein 0.0347 0.18 0.4067
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Onchocerca volvulus 0.0238 0.1022 0.2873
Echinococcus multilocularis laminin 0.0347 0.18 0.7201
Onchocerca volvulus 0.0238 0.1022 0.2873
Brugia malayi Calcium binding EGF domain containing protein 0.0133 0.028 0.0786
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Echinococcus multilocularis fibropellin Ia 0.0133 0.028 0.1119
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0238 0.1022 0.2873
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0128 0.0247 0.0694
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.0964 0.5
Onchocerca volvulus Slit protein homolog 0.0133 0.028 0.0786
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0128 0.0247 0.0694
Schistosoma mansoni phosphoglucomutase 0.0115 0.0154 0.0432
Brugia malayi Cation transporter family protein 0.0238 0.1022 0.2873
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0347 0.18 0.5059
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0446 0.2499 1
Echinococcus granulosus laminin 0.0347 0.18 0.7201
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Brugia malayi hypothetical protein 0.011 0.0117 0.0329
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0347 0.18 0.5059
Brugia malayi Calcium binding EGF domain containing protein 0.0347 0.18 0.5059
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0446 0.2499 1
Echinococcus granulosus tissue type plasminogen activator 0.014 0.0335 0.134
Brugia malayi Cation transporter family protein 0.0596 0.3558 1
Toxoplasma gondii kringle domain-containing protein 0.014 0.0335 0.0447
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0238 0.1022 0.2873
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0446 0.2499 1
Schistosoma mansoni notch 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Onchocerca volvulus Neurogenic locus notch homolog 0.0133 0.028 0.0786
Brugia malayi notch-like transmembrane receptor 0.0133 0.028 0.0786
Brugia malayi Delta serrate ligand family protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Mycobacterium ulcerans hypothetical protein 0.0093 0 0.5
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Loa Loa (eye worm) LGC-31 protein 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.011 0.0117 0.0468
Plasmodium falciparum cysteine repeat modular protein 1 0.014 0.0335 0.5
Onchocerca volvulus 0.011 0.0117 0.0329
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0238 0.1022 0.409
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.011 0.0117 0.0468
Loa Loa (eye worm) hypothetical protein 0.0347 0.18 0.5059
Schistosoma mansoni cell polarity protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0128 0.0247 0.0694
Onchocerca volvulus 0.0238 0.1022 0.2873
Schistosoma mansoni acetylcholine receptor-related 0.011 0.0117 0.0329
Echinococcus granulosus delta-like protein 1 0.0133 0.028 0.1119
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0478 0.2725 0.766
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.011 0.0117 0.0329
Echinococcus granulosus glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0128 0.0247 0.0694
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.0335 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0238 0.1022 0.2873
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus granulosus glycine receptor subunit alpha 1 0.0238 0.1022 0.409
Trypanosoma brucei hypothetical protein, conserved 0.0125 0.0223 0.007
Leishmania major hypothetical protein, conserved 0.014 0.0335 1
Onchocerca volvulus 0.011 0.0117 0.0329
Toxoplasma gondii PAN domain-containing protein 0.0687 0.4201 1
Schistosoma mansoni phosphoglucomutase 0.0115 0.0154 0.0432
Brugia malayi GCC2 and GCC3 family protein 0.0133 0.028 0.0786
Echinococcus granulosus glycine receptor subunit beta 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Schistosoma mansoni nAChR subunit 0.0238 0.1022 0.2873
Onchocerca volvulus 0.0596 0.3558 1
Brugia malayi EGF-like domain containing protein 0.0133 0.028 0.0786
Brugia malayi hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0238 0.1022 0.2873
Schistosoma mansoni nAChR subunit 0.011 0.0117 0.0329
Schistosoma mansoni laminin gamma-3 chain 0.0133 0.028 0.0786
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Echinococcus granulosus neurogenic locus protein delta 0.0133 0.028 0.1119
Onchocerca volvulus 0.0133 0.028 0.0786
Echinococcus granulosus neurogenic locus notch protein 4 0.0133 0.028 0.1119
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Echinococcus multilocularis fibrillin 1 0.0347 0.18 0.7201
Echinococcus granulosus neurogenic locus notch protein 0.0133 0.028 0.1119
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0446 0.2499 0.7025
Schistosoma mansoni notch 0.0133 0.028 0.0786
Brugia malayi Calcium binding EGF domain containing protein 0.0133 0.028 0.0786
Echinococcus multilocularis glycine receptor subunit beta 0.0238 0.1022 0.409
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0188 0.053
Trypanosoma brucei ingi protein (ORF1) 0.0125 0.0223 0.007
Loa Loa (eye worm) hypothetical protein 0.0596 0.3558 1
Schistosoma mansoni hypothetical protein 0.0133 0.028 0.0786
Brugia malayi hypothetical protein 0.011 0.0117 0.0329
Schistosoma mansoni acetylcholine receptor subunit beta 0.011 0.0117 0.0329
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0125 0.0223 0.007
Echinococcus multilocularis neurogenic locus protein delta 0.0133 0.028 0.1119
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0238 0.1022 0.409
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0133 0.028 0.0786
Schistosoma mansoni nAChR subunit 0.011 0.0117 0.0329
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0478 0.2725 0.766
Loa Loa (eye worm) hypothetical protein 0.0238 0.1022 0.2873
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0238 0.1022 0.2873
Echinococcus multilocularis protein jagged 2 0.0133 0.028 0.1119
Echinococcus granulosus nAChR subunit 0.0128 0.0247 0.0989
Schistosoma mansoni slit 0.0133 0.028 0.0786
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.011 0.0117 0.0329
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0446 0.2499 0.7025
Loa Loa (eye worm) hypothetical protein 0.0133 0.028 0.0786
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0347 0.18 0.5059
Echinococcus granulosus tyrosine protein kinase Btk29A 0.03 0.1461 0.5845
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Loa Loa (eye worm) hypothetical protein 0.011 0.0117 0.0329
Echinococcus multilocularis protein jagged 1 0.0133 0.028 0.1119
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0446 0.2499 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.014 0.0335 0.5
Brugia malayi Kringle domain containing protein 0.014 0.0335 0.0941
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0238 0.1022 0.2873
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0238 0.1022 0.2873

Activities

Activity type Activity value Assay description Source Reference
A0 (ADMET) = 0.86 Extrapolated fraction of biological activity remaining at time zero of stirred aerobic AA8 suspension cultures ChEMBL. 2909741
A0 (ADMET) = 0.98 Extrapolated fraction of biological activity remaining at time zero of hypoxic AA8 suspension cultures ChEMBL. 2909741
Activity (functional) = 5.7 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-5 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 5.7 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-6 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 6 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-7 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 6.6 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-7 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 10.4 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-6 M concentration (pre) in presence of light. ChEMBL. 6737429
Activity (functional) = 22.9 Trypanocidal activity against Trypanosoma brucei, exposur of parasites to compound prior to injection into mice at 10 e-6 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-5 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-4 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-4 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 5.7 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-5 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 5.7 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-6 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 6 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-7 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 6.6 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-7 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 10.4 Compound is evaluated for trypanocidal activity against Trypanosoma brucei, by exposing the parasites directly to compound prior to injection to mice at 10 e-6 M concentration (pre) in presence of light. ChEMBL. 6737429
Activity (functional) = 22.9 Trypanocidal activity against Trypanosoma brucei, exposur of parasites to compound prior to injection into mice at 10 e-6 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-4 M concentration in dark conditions ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-4 M concentration in presence of light ChEMBL. 6737429
Activity (functional) = 30 Trypanocidal activity against Trypanosoma brucei, exposure of parasites to compound prior to injection into mice at 10 e-5 M concentration in presence of light ChEMBL. 6737429
C10 (functional) = 0.11 uM Concentration resulting in 10% survival in dissociated EMT6 spheroid cell suspension ChEMBL. 8691448
C10 (functional) = 0.11 uM Concentration resulting in 10% survival in dissociated EMT6 spheroid cell suspension ChEMBL. 8691448
C10 (functional) = 0.4 uM Concentration needed to reduce cell survival to 10% of control values, using 1 hour exposure of plateau phase AA8 cells at 10e6 cells/ml ChEMBL. 8691448
CO (ADMET) = 0.04 mM Total compound concentration in AA8 suspension cultures at zero time ChEMBL. 2909741
CT10 (ADMET) = 0.47 Cytotoxicity of the compound was measured under aerobic conditions by the clonogenic assay against Chinese hamster ovary (subline AA8) cells ChEMBL. 2909736
CT10 (functional) = 0.38 uM h Concentration required to reduce AA8 cell survival by 10% ChEMBL. 1479583
CT10 (functional) = 0.47 uM h Tested for the product of the drug concentration to the exposure time needed to reduce cell survival to 10% of controls using AA8 cells at 10 E 6 /mL in the clonogenic assay ChEMBL. 2329552
CT10 ratio (functional) = 9.9 CT10 (air/N2) ratio of the product of the drug concentration to the exposure time needed to reduce cell survival to 10% of controls using AA8 cells at 10 E 6 /mL in the clonogenic assay ChEMBL. 2329552
E (binding) = -303 mV Compound''s one-electron reduction potential (E(1)) has been measured by radiolysis at pH 7 ChEMBL. 2909736
E (binding) = -270 mV Compound's one-electron reduction potential (E(1)) has been measured by radiolysis at pK1 ChEMBL. 2909736
HF (functional) = 12.9 Hypersensitivity factor, IC50 (AA8) air /IC50 (UV4) in air ChEMBL. 2329552
HF (functional) = 14.9 Hypersensitivity factor, IC50 (AA8) air /IC50 (UV4) in N2 ChEMBL. 2329552
IC50 (functional) = 0.049 nM Inhibitory activity of compound for AA8 cells to reduce cell density by 50% (exposed to compound for 4 hours) ChEMBL. 2909741
IC50 (functional) = 0.66 nM Inhibitory concentration required to reduce cell density in UV-4 cells to 50% of controls (cells were exposed to compound for 4 days continuously) ChEMBL. 2909741
IC50 (functional) = 2 nM Inhibitory ativity of the compound to reduce cell density by 50% of repair defective mutant UV-4 cells in 96-well cultures under aerobic conditions ChEMBL. 2909741
IC50 (functional) = 26.3 nM Inhibitory activity of the compound to reduce cell density by 50% of AA8 cells under aerobic conditions ChEMBL. 2909741
IC50 (functional) = 26.3 nM Tested for the concentration of the drug to reduce cell numbers to 50 percent of controls against AA8 cells in the microassay ChEMBL. 2329552
IC50 (functional) = 0.024 uM Growth inhibitory activity against CHO subline AA8 cells exposed for 18 hr under aerobic conditions ChEMBL. 1479583
IC50 (functional) = 0.024 uM Inhibitory activity against aerobic growth of AA8 cells. ChEMBL. 8691448
IC50 ratio (functional) = 3.5 IC50 (air/N2) ratio of the drug to reduce cell numbers to 50 percent of controls using AA8 cells in the microassay ChEMBL. 2329552
K (ADMET) = 18 M-1 Equilibrium constant measured by the pulse radiolysis at pH 7 ChEMBL. 2909736
Log K (binding) = 6.92 M-1 Logarithm of association constant for binding to poly[d(A-T)], determined by ethidium displacement ChEMBL. 2909736
MTD (functional) = 0.3 uM kg-1 Maximum tolerated ip dose for male C3H/HeN mice. ChEMBL. 8691448
MTD (functional) = 0.3 uM kg-1 Maximum tolerated ip dose for male C3H/HeN mice. ChEMBL. 8691448
pKa = 6.2 Acridine pKa values were determined in aqueous solution at 25 degrees centigrade by spectrophotometric method. ChEMBL. 2329552
pKa = 6.21 Compound was evaluated for quinoline pKa value in aqueous solution at 25 degree centigrade by spectrophotometry ChEMBL. 1479583
pKa = 6.21 Dissociation constant of the compound ChEMBL. 2909736
Ratio (functional) = 1.8 Hypersensitivity factor (HF) of IC50 (AA8) / IC50 (EM-9) of compound for repair defective mutants ChEMBL. 2909741
Ratio (functional) = 3.6 Ratio of concentrations inhibiting AA8 cell growth (18 hr exposure) under aerobic (air) and hypoxic (air/N2) conditions ChEMBL. 1479583
Ratio (functional) = 3.8 Ratio of growth inhibition of compound to reduce cell density by 50% of repair defective mutant UV-4 cells in 96-well cultures under aerobic and hypoxic conditions (air/N2) ChEMBL. 2909741
Ratio (binding) = 5.1 Air/N2 ratio = C10(air)/C10(nitrogen) ChEMBL. 8691448
Ratio (functional) = 5.3 Ratio of concentration required to reduce cell (AA8) survival by 10% under aerobic to hypoxic (air/N2) conditions. ChEMBL. 1479583
Ratio (functional) = 8 Hypersensitivity factor (HF) of IC50 (AA8) / IC50 (UV-5) of compound for repair defective mutants ChEMBL. 2909741
Ratio (ADMET) = 9.9 Ratio of cytotoxicity of the compound determined in air to that of cytotoxicity of the compound determined in N2 was measured under aerobic conditions to hypoxic conditions by the clonogenic assay against Chinese hamster ovary (subline AA8) cells ChEMBL. 2909736
Ratio (functional) = 10.7 Spheroid resistance factor which is defined as the ratio C10 (intact)/ C10 (dissociated) EMT6 cells ChEMBL. 8691448
Ratio (functional) = 12.8 Hypersensitivity factor (HF) of IC50 (AA8) / IC50 (UV-4) of compound for repair defective mutants ChEMBL. 2909741
Ratio (functional) = 14.9 Ratio for hypoxic AA8/ hypoxic UV-4, expressed as hypersensitivity factor under aerobic conditions ChEMBL. 2909741
Ratio (functional) = 15 Inhibitory activity against aerobic growth of UV4cells, Hypersensitivity factor is the ratio of IC50(AA8) to IC50(UV4). ChEMBL. 8691448
Ratio (functional) = 16 Ratio of growth inhibitory concentrations against AA8 cells and UV4 cells exposed to the compound for 18 hr under aerobic(air) conditions ChEMBL. 1479583
Ratio (functional) = 35.54 Ratio of growth inhibition of compound to reduce cell density by 50% of AA8 cells under aerobic and hypoxic conditions (air/N2) ChEMBL. 2909741
Rm = -0.85 Relative lipophilicity of the compound ChEMBL. 2909736
T1/2 (ADMET) = 0.84 hr Half life of extracellular bioactivity assessed by bioassay of culture supernatant against hypoxic UV-4 cells ChEMBL. 2909741
T1/2 (ADMET) = 7.3 hr Half life of extracellular bioactivity assessed by bioassay of culture supernatant against aerobic UV-4 cells ChEMBL. 2909741

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

6 literature references were collected for this gene.

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