Detailed information for compound 1689107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.456 | Formula: C21H26N4O4
  • H donors: 0 H acceptors: 4 LogP: 4.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CN(CCc2ccc(cc2)[N+](=O)[O-])CCN1CCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
  • InChiKey: AOWSHKSCOCMIOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
Loa Loa (eye worm) hypothetical protein 0.0039 0.1185 0.1185
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.1081 0.0988
Schistosoma mansoni hypothetical protein 0.0035 0.1009 0.1408
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.1375 0.1375
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0111 0.0111
Brugia malayi hypothetical protein 0.0078 0.2938 0.2923
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1604 0.1604
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Mycobacterium ulcerans hypothetical protein 0.0036 0.1081 0.7675
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.145 0.145
Echinococcus granulosus cytochrome P450 2K1 0.0015 0.0111 0.0127
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0647 0.0647
Schistosoma mansoni inositol monophosphatase 0.0039 0.1183 0.1658
Mycobacterium tuberculosis Conserved protein 0.0036 0.1081 0.0988
Brugia malayi Cytochrome P450 family protein 0.0015 0.0111 0.0089
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1081 0.1061
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.145 0.1432
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.1081 0.0988
Loa Loa (eye worm) cytochrome P450 0.0015 0.0111 0.0111
Leishmania major hypothetical protein, conserved 0.0036 0.1081 0.3431
Onchocerca volvulus 0.0036 0.1081 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1081 0.1512
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1081 0.3431
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4786 0.4786
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.2938 0.7185
Onchocerca volvulus 0.0036 0.1081 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1318 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0015 0.0111 0.0127
Loa Loa (eye worm) beta-lactamase 0.0036 0.1081 0.1081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1604 0.2258
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.1081 0.0988
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1183 0.1658
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1081 0.1512
Leishmania major cytochrome p450-like protein 0.0043 0.1375 0.447
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.1081 0.0988
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.1009 0.1408
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.4046 0.4046
Echinococcus granulosus lamin 0.0027 0.0647 0.0892
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Loa Loa (eye worm) cytochrome P450 family protein 0.0043 0.1375 0.1375
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.1 0.0906
Echinococcus multilocularis lamin dm0 0.0027 0.0647 0.0892
Loa Loa (eye worm) hypothetical protein 0.0102 0.4046 0.4046
Echinococcus multilocularis musashi 0.0027 0.0647 0.0892
Mycobacterium leprae Probable lipase LipE 0.0036 0.1081 1
Schistosoma mansoni lamin 0.0027 0.0647 0.0892
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0086 0.0064
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.145 0.2039
Brugia malayi beta-lactamase family protein 0.0036 0.1081 0.1061
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1635 0.2303
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Mycobacterium ulcerans lipase LipD 0.0036 0.1081 0.7675
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1183 0.4316
Brugia malayi beta-lactamase 0.0036 0.1081 0.1061
Loa Loa (eye worm) hypothetical protein 0.0013 0.0022 0.0022
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.1081 0.0988
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1183 0.3792
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1604 0.2258
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1081 0.3431
Echinococcus granulosus intermediate filament protein 0.0027 0.0647 0.0892
Loa Loa (eye worm) hypothetical protein 0.0102 0.4046 0.4046
Toxoplasma gondii ABC1 family protein 0.0036 0.1081 0.2465
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1635 0.2303
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1081 0.3431
Toxoplasma gondii hypothetical protein 0.0102 0.4046 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.1081 0.0988
Mycobacterium tuberculosis Conserved protein 0.0036 0.1081 0.0988
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1183 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.7028 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1183 0.4316
Brugia malayi MH2 domain containing protein 0.0118 0.4786 0.4774
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.9928 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0703 0.0703
Mycobacterium leprae conserved hypothetical protein 0.0036 0.1081 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4786 0.4786
Schistosoma mansoni cytochrome P450 0.0015 0.0111 0.0127
Schistosoma mansoni lamin 0.0027 0.0647 0.0892
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.2938 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1081 0.1081
Schistosoma mansoni hypothetical protein 0.0168 0.7028 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0043 0.1375 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1604 0.1585
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1081 0.1512
Loa Loa (eye worm) inositol-1 0.0039 0.1183 0.1183
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1604 0.2258
Mycobacterium tuberculosis Conserved protein 0.0036 0.1081 0.0988
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1183 0.4316
Trypanosoma brucei cytochrome P450, putative 0.0043 0.1375 0.447
Echinococcus granulosus geminin 0.0168 0.7028 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1604 0.2258
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.2938 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1081 0.7675
Mycobacterium ulcerans beta-lactamase 0.0036 0.1081 0.7675
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.2938 1
Onchocerca volvulus 0.0036 0.1081 1
Trypanosoma cruzi cytochrome P450, putative 0.0043 0.1375 0.447
Loa Loa (eye worm) hypothetical protein 0.0026 0.0625 0.0625
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1604 0.2258
Loa Loa (eye worm) hypothetical protein 0.0102 0.4046 0.4046
Brugia malayi Cytochrome P450 family protein 0.0015 0.0111 0.0089
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.2938 0.5
Brugia malayi hypothetical protein 0.005 0.1698 0.168
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1318 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Brugia malayi intermediate filament protein 0.0027 0.0647 0.0626
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0647 0.0647
Echinococcus multilocularis geminin 0.0168 0.7028 1
Echinococcus multilocularis 0.0015 0.0111 0.0127
Echinococcus granulosus lamin dm0 0.0027 0.0647 0.0892
Brugia malayi cytochrome P450 0.0015 0.0111 0.0089
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1183 0.1658
Echinococcus multilocularis lamin 0.0027 0.0647 0.0892
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1183 0.3792
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1183 0.3792
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1183 0.5
Brugia malayi Inositol-1 0.0039 0.1183 0.1164
Brugia malayi Cytochrome P450 family protein 0.0043 0.1375 0.1356
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.2938 1
Trypanosoma cruzi cytochrome P450, putative 0.0043 0.1375 0.447
Schistosoma mansoni inositol monophosphatase 0.0039 0.1183 0.1658
Leishmania major hypothetical protein, conserved 0.0078 0.2938 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1183 0.3792
Brugia malayi Cytochrome P450 family protein 0.0043 0.1375 0.1356
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0078 0.2938 0.2938
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.2938 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.145 0.2039
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1183 0.8485
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.1 0.917
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1081 0.7675
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.1009 0.1408
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1604 0.2258
Loa Loa (eye worm) CYP4Cod1 0.0043 0.1375 0.1375
Loa Loa (eye worm) hypothetical protein 0.0036 0.1081 0.1081
Brugia malayi beta-lactamase family protein 0.0036 0.1081 0.1061
Schistosoma mansoni intermediate filament proteins 0.0027 0.0647 0.0892
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1183 0.2725
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.1081 0.0988
Loa Loa (eye worm) hypothetical protein 0.0027 0.0647 0.0647
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0647 0.0626
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1081 0.1512
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1604 0.2258

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00076 uM Displacement of [35S]MK499 from human ERG ChEMBL. 24900480
IC50 (binding) = 0.14 uM Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method ChEMBL. 24900480

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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