Detailed information for compound 1055454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.392 | Formula: C18H22N4O4
  • H donors: 1 H acceptors: 3 LogP: 1.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCn1c2nc([nH]c2c(=O)n(c1=O)CCOC)c1ccccc1
  • InChi: 1S/C18H22N4O4/c1-25-11-6-9-21-16-14(17(23)22(18(21)24)10-12-26-2)19-15(20-16)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,20)
  • InChiKey: NIXQCRQASUUACG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) hypothetical protein 0.0029 0.0089 0.0055
Schistosoma mansoni alpha glucosidase 0.0037 0.0151 0.0151
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0222 0.0222
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0151 0.3688
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0222 0.0222
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0409 1
Toxoplasma gondii ABC1 family protein 0.0073 0.0409 0.5396
Brugia malayi hypothetical protein 0.0036 0.0142 0.0142
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0409 0.0409
Mycobacterium ulcerans hypothetical protein 0.0073 0.0409 0.5396
Echinococcus multilocularis excitatory amino acid transporter 2 0.1403 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.0758 1
Schistosoma mansoni hypothetical protein 0.0036 0.0142 0.0142
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.0653 0.0653
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0221 0.0221
Echinococcus multilocularis geminin 0.0321 0.2198 0.2198
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 0.1599 0.157
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.0739 0.0739
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.0758 0.0758
Echinococcus multilocularis Excitatory amino acid transporter 0.1403 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.1403 1 1
Plasmodium falciparum glutathione reductase 0.0047 0.0221 1
Echinococcus multilocularis muscleblind protein 0.0153 0.099 0.099
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1403 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0151 0.3688
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0409 0.0409
Echinococcus multilocularis neutral amino acid transporter A 0.1403 1 1
Plasmodium falciparum importin beta, putative 0.0029 0.0089 0.4029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0222 0.0222
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0121 0.0758 0.0758
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0221 0.0221
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0409 0.0409
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0151 0.3688
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0409 1
Brugia malayi follicle stimulating hormone receptor 0.0238 0.1599 0.1599
Schistosoma mansoni hypothetical protein 0.0321 0.2198 0.2198
Echinococcus granulosus snurportin 1 0.0305 0.208 0.208
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0151 0.199
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0151 0.3688
Schistosoma mansoni ran 0.0021 0.0035 0.0035
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0409 0.0409
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0151 0.0151
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.0653 0.0653
Chlamydia trachomatis glutamate symporter 0.1403 1 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.005 0.1221
Schistosoma mansoni alpha-glucosidase 0.0144 0.0922 0.0922
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0622 0.4367 0.4367
Echinococcus granulosus excitatory amino acid transporter 2 0.1403 1 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0035 0.0844
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0622 0.4367 0.4367
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0035 0.0035
Leishmania major trypanothione reductase 0.0047 0.0221 0.2909
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1403 1 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.0221 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0151 0.3688
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.0653 0.7395
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0151 0.3688
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.9251
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0409 0.0409
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0151 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0221 0.5391
Brugia malayi Calcitonin receptor-like protein seb-1 0.0039 0.0166 0.0166
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0409 0.0409
Trichomonas vaginalis esterase, putative 0.0073 0.0409 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.1403 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0089 0.2172
Brugia malayi Muscleblind-like protein 0.0153 0.099 0.099
Brugia malayi MH2 domain containing protein 0.0123 0.0767 0.0767
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0409 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1403 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1403 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0151 0.3688
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.1221
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Treponema pallidum glutamate transporter 0.0622 0.4367 1
Echinococcus multilocularis neutral amino acid transporter A 0.1403 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0151 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.1403 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.109 0.109
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0035 0.0035
Plasmodium vivax glutathione reductase, putative 0.0047 0.0221 0.5391
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0409 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0039 0.0166 0.0166
Schistosoma mansoni hypothetical protein 0.0027 0.0077 0.0077
Trichomonas vaginalis importin beta-1, putative 0.0023 0.005 0.1221
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1403 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0121 0.0758 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.0739 0.0739
Leishmania major hypothetical protein, conserved 0.0073 0.0409 0.5396
Loa Loa (eye worm) hypothetical protein 0.0153 0.099 0.0958
Brugia malayi latrophilin 2 splice variant baaae 0.0027 0.0077 0.0077
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.0653 0.0653
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0121 0.0758 1
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.9251
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0151 0.199
Trichomonas vaginalis ran, putative 0.0021 0.0035 0.0844
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.109 0.109
Echinococcus granulosus geminin 0.0321 0.2198 0.2198
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0622 0.4367 0.4367
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0409 1
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0089 0.1172
Mycobacterium tuberculosis Probable reductase 0.0107 0.0653 0.0653
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.109 0.109
Treponema pallidum glutamate/aspartate transporter 0.0622 0.4367 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0409 0.0376
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0767 0.0735
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0142 0.0142
Plasmodium vivax importin-beta 2, putative 0.0029 0.0089 0.2172
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0696 0.4903 0.4903
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0151 0.0151
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0221 0.0187
Brugia malayi beta-lactamase family protein 0.0073 0.0409 0.0409
Echinococcus granulosus excitatory amino acid transporter 3 0.1403 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.0758 0.0758
Brugia malayi Importin beta-1 subunit 0.0029 0.0089 0.0089
Schistosoma mansoni hypothetical protein 0.0321 0.2198 0.2198
Mycobacterium tuberculosis Conserved protein 0.0073 0.0409 0.0409
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0142 0.0142
Schistosoma mansoni alpha-glucosidase 0.0144 0.0922 0.0922
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.0758 1
Trypanosoma brucei glucosidase, putative 0.0037 0.0151 0.3688
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0121 0.0758 0.0758
Loa Loa (eye worm) hypothetical protein 0.0039 0.0166 0.0132
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0035 0.0035
Leishmania major importin beta-1 subunit, putative 0.0023 0.005 0.0659
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1403 1 1
Onchocerca volvulus 0.0097 0.0581 0.0179
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0151 0.3688
Brugia malayi glutathione reductase 0.0047 0.0221 0.0221
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0151 0.3688
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.109 0.1059
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0222 0.0188
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0151 0.0151
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0409 0.0409
Brugia malayi beta-lactamase 0.0073 0.0409 0.0409
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0039 0.0166 0.0132
Echinococcus granulosus neutral amino acid transporter A 0.1403 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0089 0.2172
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0409 0.0409
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.9251
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0305 0.208 0.2053
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.0653 0.0653
Echinococcus multilocularis snurportin 1 0.0305 0.208 0.208
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.0758 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.0739 1
Entamoeba histolytica hypothetical protein 0.0036 0.0142 0.9251
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0409 0.5396
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0221 0.5391
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0035 0.0455
Echinococcus multilocularis neutral amino acid transporter A 0.1403 1 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Toxoplasma gondii thioredoxin reductase 0.0047 0.0221 0.2909
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0035 0.0844
Echinococcus multilocularis Excitatory amino acid transporter 0.1403 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0222 0.0222
Echinococcus granulosus neutral amino acid transporter 0.1403 1 1
Echinococcus granulosus muscleblind protein 0.0153 0.099 0.099
Mycobacterium tuberculosis Conserved protein 0.0073 0.0409 0.0409
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0409 0.0409
Trypanosoma brucei trypanothione reductase 0.0047 0.0221 0.5391
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0409 1
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0409 0.5396
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0409 0.0409
Echinococcus multilocularis excitatory amino acid transporter 2 0.1403 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.1221
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0151 0.0117
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0221 0.0221
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0035 0.0844
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0222 0.0222
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0089 0.0089
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0151 0.3688
Mycobacterium ulcerans lipase LipD 0.0073 0.0409 0.5396
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0622 0.4367 0.4367
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0409 0.0409
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0035 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0142 0.0142
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0767 0.0735
Loa Loa (eye worm) hypothetical protein 0.0153 0.099 0.0958
Loa Loa (eye worm) hypothetical protein 0.0027 0.0077 0.0042
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0409 1
Schistosoma mansoni importin beta-1 0.0029 0.0089 0.0089
Brugia malayi Thioredoxin reductase 0.0047 0.0221 0.0221
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0409 1
Brugia malayi beta-lactamase family protein 0.0073 0.0409 0.0409
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0035 0.0844
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.0653 0.0653
Schistosoma mansoni hypothetical protein 0.0305 0.208 0.208
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0121 0.0758 0.0758
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1403 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0466 0.3244 0.3244
Schistosoma mansoni ran 0.0021 0.0035 0.0035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0222 0.0222
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0222 0.0222
Loa Loa (eye worm) glutathione reductase 0.0047 0.0221 0.0187
Echinococcus multilocularis muscleblind protein 1 0.0153 0.099 0.099
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.109 0.109
Echinococcus granulosus excitatory amino acid transporter 2 0.1403 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0409 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0409 0.0409
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0222 0.0222
Chlamydia trachomatis neutral amino acid transporter 0.0622 0.4367 0.4367
Loa Loa (eye worm) hypothetical protein 0.0073 0.0409 0.0376
Mycobacterium ulcerans beta-lactamase 0.0073 0.0409 0.5396
Loa Loa (eye worm) beta-lactamase 0.0073 0.0409 0.0376
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.0739 0.0739
Echinococcus granulosus Excitatory amino acid transporter 0.1403 1 1
Brugia malayi RNA, U transporter 1 0.0081 0.0468 0.0468
Mycobacterium tuberculosis Conserved protein 0.0073 0.0409 0.0409
Leishmania major GTP-binding protein, putative 0.0021 0.0035 0.0455
Echinococcus granulosus Excitatory amino acid transporter 0.1403 1 1
Entamoeba histolytica hypothetical protein 0.0023 0.005 0.1325
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0151 0.3688
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0035 0.1565

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 54 % Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in human HeLa cells at 1 uM ChEMBL. 19346133
Activity (binding) = 70 % Displacement of [3H]DPCPX from human adenosine A2b receptor expressed in HEK293 cells at 1 uM ChEMBL. 19346133

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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