Detailed information for compound 169826

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.809 | Formula: C16H20ClN4O2-
  • H donors: 3 H acceptors: 2 LogP: 3.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1ccc(nc1N)NCc1ccccc1C.[Cl-]
  • InChi: 1S/C16H20N4O2.ClH/c1-3-22-16(21)19-13-8-9-14(20-15(13)17)18-10-12-7-5-4-6-11(12)2;/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);1H/p-1
  • InChiKey: QXWIKTDBWJYXGF-UHFFFAOYSA-M  


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
Echinococcus granulosus Smad4 0.0016 0.0013 0.0047
Brugia malayi hypothetical protein 0.0151 0.2758 0.3153
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.0933 0.3384
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0435 0.1577
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0118 0.0135
Brugia malayi Bromodomain containing protein 0.0078 0.127 0.1452
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.069 0.0789
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Brugia malayi MH2 domain containing protein 0.0239 0.4556 0.5209
Echinococcus granulosus zinc finger protein 0.002 0.0096 0.0346
Schistosoma mansoni smad1 5 8 and 0.0016 0.0013 0.0047
Trichomonas vaginalis set domain proteins, putative 0.0505 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0435 0.0497
Loa Loa (eye worm) hypothetical protein 0.0028 0.0252 0.0288
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0435 0.5
Brugia malayi intermediate filament protein 0.0028 0.0252 0.0288
Echinococcus multilocularis smad 0.0016 0.0013 0.0047
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0435 0.1577
Echinococcus granulosus histone lysine methyltransferase setb 0.0081 0.1343 0.4867
Echinococcus multilocularis musashi 0.0028 0.0252 0.0914
Schistosoma mansoni bromodomain containing protein 0.0066 0.1022 0.3704
Brugia malayi PHD-finger family protein 0.0026 0.0209 0.0238
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0151 0.2758 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Schistosoma mansoni hypothetical protein 0.0151 0.2758 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0435 1
Brugia malayi MH2 domain containing protein 0.0016 0.0013 0.0015
Onchocerca volvulus 0.0037 0.0435 0.0187
Schistosoma mansoni smad 0.0016 0.0013 0.0047
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0435 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0081 0.1343 0.4867
Entamoeba histolytica hypothetical protein 0.0151 0.2758 0.5
Schistosoma mansoni smad1 5 8 and 0.0016 0.0013 0.0047
Loa Loa (eye worm) hypothetical protein 0.0073 0.1179 0.1348
Brugia malayi Pre-SET motif family protein 0.0444 0.8747 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0064 0.0981 0.3557
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0013 0.0015
Schistosoma mansoni hypothetical protein 0.0016 0.0005 0.0018
Schistosoma mansoni zinc finger protein 0.002 0.0096 0.0346
Mycobacterium ulcerans beta-lactamase 0.0037 0.0435 0.5
Brugia malayi Bromodomain containing protein 0.004 0.0492 0.0563
Schistosoma mansoni lamin 0.0028 0.0252 0.0914
Onchocerca volvulus 0.0037 0.0435 0.0187
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0151 0.2758 1
Mycobacterium ulcerans hypothetical protein 0.0037 0.0435 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0435 0.1577
Brugia malayi beta-lactamase family protein 0.0037 0.0435 0.0497
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0435 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0158 0.0574
Brugia malayi MH2 domain containing protein 0.0016 0.0013 0.0015
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0064 0.0981 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0042 0.0153
Echinococcus multilocularis lamin dm0 0.0028 0.0252 0.0914
Entamoeba histolytica hypothetical protein 0.0151 0.2758 0.5
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0042 0.0153
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0435 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.1343 0.1535
Echinococcus multilocularis zinc finger protein 0.002 0.0096 0.0346
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0081 0.1343 0.4867
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0435 0.0497
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.069 0.0789
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.4556 0.5209
Brugia malayi beta-lactamase family protein 0.0037 0.0435 0.0497
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0064 0.0981 0.3557
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.0946 0.3429
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.4556 0.5209
Onchocerca volvulus 0.0037 0.0435 0.0187
Loa Loa (eye worm) Smad1 0.0016 0.0013 0.0015
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0435 0.1577
Schistosoma mansoni zinc finger protein 0.0016 0.0005 0.0018
Echinococcus granulosus lamin dm0 0.0028 0.0252 0.0914
Loa Loa (eye worm) hypothetical protein 0.004 0.0494 0.0565
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0435 1
Plasmodium vivax SET domain protein, putative 0.0064 0.0981 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.069 0.0789
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0013 0.0047
Echinococcus multilocularis Smad4 0.0016 0.0013 0.0047
Loa Loa (eye worm) beta-lactamase 0.0037 0.0435 0.0497
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0252 0.0288
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0371 0.0424
Schistosoma mansoni hypothetical protein 0.0021 0.0118 0.0428
Mycobacterium leprae Probable lipase LipE 0.0037 0.0435 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0013 0.0015
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0055 0.0063
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0013 0.0047
Schistosoma mansoni lamin 0.0028 0.0252 0.0914
Leishmania major hypothetical protein, conserved 0.0037 0.0435 1
Schistosoma mansoni transcription factor LCR-F1 0.0151 0.2758 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0252 0.0914
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.0946 0.3429
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0042 0.0153
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0042 0.0153
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0081 0.1343 0.4867
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0497
Echinococcus granulosus smad 0.0016 0.0013 0.0047
Mycobacterium ulcerans lipase LipD 0.0037 0.0435 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0158 0.0574
Loa Loa (eye worm) hypothetical protein 0.0027 0.0242 0.0276
Loa Loa (eye worm) hypothetical protein 0.0042 0.0544 0.0622
Brugia malayi MH1 domain containing protein 0.0016 0.0013 0.0015
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0442 0.1603
Brugia malayi beta-lactamase 0.0037 0.0435 0.0497
Entamoeba histolytica hypothetical protein 0.0151 0.2758 0.5
Echinococcus granulosus lamin 0.0028 0.0252 0.0914
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.4499 1
Onchocerca volvulus 0.0064 0.0981 0.0748
Schistosoma mansoni hypothetical protein 0.0034 0.0371 0.1344
Brugia malayi MH1 domain containing protein 0.0016 0.0013 0.0015
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0252 0.0288
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0064 0.0981 0.3557
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0252 0.0288
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0442 0.1603
Schistosoma mansoni smad1 5 8 and 0.0016 0.0013 0.0047
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0013 0.0047
Brugia malayi Smad1 0.0016 0.0013 0.0015
Loa Loa (eye worm) hypothetical protein 0.0044 0.0584 0.0668
Entamoeba histolytica hypothetical protein 0.0151 0.2758 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0444 0.8747 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0371 0.0424
Brugia malayi Pre-SET motif family protein 0.0064 0.0981 0.1122
Loa Loa (eye worm) hypothetical protein 0.0049 0.069 0.0789
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0158 0.0574
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0013 0.0047
Echinococcus granulosus intermediate filament protein 0.0028 0.0252 0.0914
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0013 0.0047
Schistosoma mansoni Smad4 0.0016 0.0013 0.0047
Echinococcus multilocularis lamin 0.0028 0.0252 0.0914

Activities

Activity type Activity value Assay description Source Reference
Log 1/ED50 (functional) = 4.872 Effective dosage for inhibition of maximal electroshock stimulated convulsions ChEMBL. 7932523
Log 1/I50 (ADMET) = 4.762 The compound was tested for neurotoxicity by rotorod test in mice ChEMBL. 7932523
Log delta (1/T2) (functional) = 1.794 The compound was tested in vivo for relaxation rates in the mice ChEMBL. 7932523

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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