Detailed information for compound 1363957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.309 | Formula: C13H18N4
  • H donors: 2 H acceptors: 2 LogP: 3.01 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1nc2[nH]nc(c2c2c1CCCC2)N)C
  • InChi: 1S/C13H18N4/c1-7(2)11-9-6-4-3-5-8(9)10-12(14)16-17-13(10)15-11/h7H,3-6H2,1-2H3,(H3,14,15,16,17)
  • InChiKey: FSLXKIINKXADSW-UHFFFAOYSA-N  

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens protein tyrosine kinase 2 beta Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0308 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0653 0.8545 1
Echinococcus granulosus lysosomal alpha glucosidase 0.018 0.2147 0.2147
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0258 0.3561
Echinococcus granulosus para nitrobenzyl esterase 0.011 0.1211 0.1211
Brugia malayi beta-lactamase family protein 0.0043 0.0308 0.036
Loa Loa (eye worm) glutaminase 0.033 0.4183 0.4895
Schistosoma mansoni alpha-glucosidase 0.0155 0.1809 0.1809
Echinococcus multilocularis acetylcholinesterase 0.0653 0.8545 0.8545
Onchocerca volvulus 0.0104 0.1124 0.9033
Brugia malayi hypothetical protein 0.0074 0.0726 0.0849
Entamoeba histolytica hypothetical protein 0.0074 0.0726 1
Onchocerca volvulus 0.011 0.1211 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.011 0.1211 0.1211
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Brugia malayi beta-lactamase family protein 0.0043 0.0308 0.036
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0308 0.0308
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0308 0.0735
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3475 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.011 0.1211 0.1211
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0029 0.0115 0.0135
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0258 0.0618
Echinococcus multilocularis tumor protein p63 0.0408 0.5236 0.5236
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.004 0.0258 0.84
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0115 0.3742
Loa Loa (eye worm) carboxylesterase 0.011 0.1211 0.1417
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.0467
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0527 0.0527
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0308 0.0735
Echinococcus granulosus acetylcholinesterase 0.0653 0.8545 0.8545
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0258 0.3561
Onchocerca volvulus 0.011 0.1211 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.004 0.0258 0.0618
Brugia malayi Carboxylesterase family protein 0.011 0.1211 0.1417
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0258 0.84
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0115 0.3742
Loa Loa (eye worm) TK/FAK protein kinase 0.0309 0.3895 0.4558
Schistosoma mansoni glutaminase 0.033 0.4183 0.4183
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0258 0.84
Echinococcus granulosus carboxylesterase 5A 0.0653 0.8545 0.8545
Echinococcus granulosus protein tyrosine kinase 0.0305 0.3846 0.3846
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0467 0.0546
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0258 0.0618
Echinococcus granulosus acetylcholinesterase 0.0653 0.8545 0.8545
Mycobacterium tuberculosis Conserved protein 0.0043 0.0308 0.0885
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.011 0.1211 0.1211
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0308 0.0885
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0653 0.8545 0.8545
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0726 0.0726
Leishmania major hypothetical protein, conserved 0.0043 0.0308 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0534 0.0625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.0467
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0258 0.0618
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0258 0.0618
Loa Loa (eye worm) beta-lactamase 0.0043 0.0308 0.036
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.2147 0.2147
Brugia malayi MH2 domain containing protein 0.0144 0.1669 0.1953
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0115 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.004 0.0258 0.0258
Brugia malayi Glycosyl hydrolases family 31 protein 0.018 0.2147 0.2513
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0308 0.0735
Toxoplasma gondii ABC1 family protein 0.0043 0.0308 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0308 0.0735
Mycobacterium ulcerans glutaminase 0.033 0.4183 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0308 0.0735
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0308 0.0735
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.011 0.1211 0.1211
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0308 0.0885
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0308 0.036
Schistosoma mansoni microtubule-associated protein tau 0.076 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0308 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1669 0.1953
Brugia malayi glutaminase DH11.1 0.033 0.4183 0.4895
Entamoeba histolytica hypothetical protein 0.0074 0.0726 1
Loa Loa (eye worm) carboxylesterase 0.011 0.1211 0.1417
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0115 0.3742
Schistosoma mansoni tyrosine kinase 0.0305 0.3846 0.3846
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0115 0.3742
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 0.0467
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0308 1
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0258 0.0618
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.2147 0.2147
Brugia malayi beta-lactamase 0.0043 0.0308 0.036
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0308 0.0308
Mycobacterium ulcerans hypothetical protein 0.0043 0.0308 0.0735
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0258 0.0618
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0308 0.0885
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0308 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0308 0.0885
Brugia malayi Carboxylesterase family protein 0.011 0.1211 0.1417
Mycobacterium tuberculosis Carboxylesterase LipT 0.011 0.1211 0.3484
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.011 0.1211 0.3484
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0258 0.0302
Brugia malayi Protein kinase domain containing protein 0.0309 0.3895 0.4558
Echinococcus multilocularis protein tyrosine kinase 0.0305 0.3846 0.3846
Schistosoma mansoni BC026374 protein (S09 family) 0.011 0.1211 0.1211
Schistosoma mansoni hypothetical protein 0.0041 0.0276 0.0276
Mycobacterium ulcerans beta-lactamase 0.0043 0.0308 0.0735
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.011 0.1211 0.2895
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Entamoeba histolytica hypothetical protein 0.0074 0.0726 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0308 0.0735
Trichomonas vaginalis glutaminase, putative 0.033 0.4183 1
Trypanosoma brucei glucosidase, putative 0.004 0.0258 0.84
Mycobacterium tuberculosis Conserved protein 0.0043 0.0308 0.0885
Loa Loa (eye worm) carboxylesterase 0.0653 0.8545 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Echinococcus multilocularis neuroligin 0.011 0.1211 0.1211
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1669 0.1953
Loa Loa (eye worm) hypothetical protein 0.0653 0.8545 1
Onchocerca volvulus 0.011 0.1211 1
Leishmania major hypothetical protein, conserved 0.0029 0.0115 0.3742
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.011 0.1211 0.1211
Brugia malayi Carboxylesterase family protein 0.0653 0.8545 1
Loa Loa (eye worm) glutaminase 2 0.033 0.4183 0.4895
Echinococcus multilocularis BC026374 protein (S09 family) 0.011 0.1211 0.1211
Echinococcus multilocularis microtubule associated protein 2 0.076 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.004 0.0258 0.0618
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0308 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0534 0.0625
Trichomonas vaginalis esterase, putative 0.0043 0.0308 0.0735
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0308 0.0308
Onchocerca volvulus 0.011 0.1211 1
Trichomonas vaginalis spcc417.12 protein, putative 0.011 0.1211 0.2895
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0308 0.0885
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0029 0.0115 0.0135
Echinococcus multilocularis acetylcholinesterase 0.0653 0.8545 0.8545
Echinococcus granulosus tumor protein p63 0.0408 0.5236 0.5236
Echinococcus granulosus neutral alpha glucosidase AB 0.004 0.0258 0.0258
Brugia malayi Carboxylesterase family protein 0.011 0.1211 0.1417
Onchocerca volvulus 0.006 0.0527 0.2431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.0467
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0308 0.036
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0115 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 0.0467
Brugia malayi Carboxylesterase family protein 0.011 0.1211 0.1417
Mycobacterium tuberculosis Conserved protein 0.0043 0.0308 0.0885
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0308 0.0308
Mycobacterium leprae Probable lipase LipE 0.0043 0.0308 0.5
Schistosoma mansoni alpha glucosidase 0.004 0.0258 0.0258
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0258 0.0618
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0726 0.0726
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.011 0.1211 0.3484
Brugia malayi hypothetical protein 0.011 0.1211 0.1417
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0308 0.0885
Loa Loa (eye worm) hypothetical protein 0.0043 0.0308 0.036
Echinococcus granulosus BC026374 protein S09 family 0.011 0.1211 0.1211
Schistosoma mansoni alpha-glucosidase 0.0155 0.1809 0.1809
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0534 0.0625
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 0.0467
Entamoeba histolytica hypothetical protein 0.0074 0.0726 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0276 0.0323
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0258 0.0302
Echinococcus multilocularis para nitrobenzyl esterase 0.011 0.1211 0.1211
Schistosoma mansoni acetylcholinesterase 0.011 0.1211 0.1211
Mycobacterium ulcerans carboxylesterase, LipT 0.011 0.1211 0.2895
Schistosoma mansoni gliotactin 0.011 0.1211 0.1211
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0726 0.0726
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0467 0.0546
Onchocerca volvulus 0.011 0.1211 1
Echinococcus granulosus neuroligin 0.011 0.1211 0.1211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0534 0.0625
Schistosoma mansoni hypothetical protein 0.0074 0.0726 0.0726
Echinococcus multilocularis carboxylesterase 5A 0.0653 0.8545 0.8545
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.011 0.1211 0.1211
Loa Loa (eye worm) hypothetical protein 0.0653 0.8545 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.018 0.2147 0.2513
Loa Loa (eye worm) hypothetical protein 0.0041 0.0276 0.0323
Leishmania major alpha glucosidase II subunit, putative 0.004 0.0258 0.84
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0308 0.0885
Brugia malayi Carboxylesterase family protein 0.0653 0.8545 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0527 0.0617
Loa Loa (eye worm) hypothetical protein 0.011 0.1211 0.1417
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0115 0.3742
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0308 0.0735

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14.73 um PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference

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

No literature references available for this target.

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