Detailed information for compound 1300477

Basic information

Technical information
  • TDR Targets ID: 1300477
  • Name: 2-[[3-(diethylaminomethyl)-4-methoxyphenyl]me thyl]propanediamide
  • MW: 307.388 | Formula: C16H25N3O3
  • H donors: 2 H acceptors: 2 LogP: 0.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1cc(ccc1OC)CC(C(=O)N)C(=O)N)CC
  • InChi: 1S/C16H25N3O3/c1-4-19(5-2)10-12-8-11(6-7-14(12)22-3)9-13(15(17)20)16(18)21/h6-8,13H,4-5,9-10H2,1-3H3,(H2,17,20)(H2,18,21)
  • InChiKey: UQXNNIHCBYRQIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[3-(diethylaminomethyl)-4-methoxy-phenyl]methyl]propanediamide
  • 2-[3-(diethylaminomethyl)-4-methoxy-benzyl]malonamide
  • Oprea1_755338
  • STOCK1S-67679
  • MLS000079062
  • SMR000039738

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0041 0.0071 0.0159
Schistosoma mansoni hypothetical protein 0.0558 0.256 0.451
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0214 0.0905 0.2043
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.0359 0.1686
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0593 0.2733 0.2733
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0558 0.256 0.256
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0041 0.0071 0.0124
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0214 0.0905 1
Brugia malayi latrophilin 2 splice variant baaae 0.1205 0.5676 0.5676
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0041 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.0071
Echinococcus granulosus expressed protein 0.0041 0.0071 0.0159
Schistosoma mansoni Smad4 0.0064 0.0183 0.0323
Loa Loa (eye worm) MH2 domain-containing protein 0.0064 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.1763 0.8362 0.8362
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0115 0.0898
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0214 0.0905 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0214 0.0905 0.2043
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0041 0.0071 0.0124
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0214 0.0905 1
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0041 0.0071 0.0553
Schistosoma mansoni hypothetical protein 0.0558 0.256 0.451
Echinococcus multilocularis geminin 0.0329 0.1461 0.3296
Loa Loa (eye worm) hypothetical protein 0.0064 0.0183 0.0183
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0214 0.0905 0.1595
Trichomonas vaginalis glutaminase, putative 0.0291 0.1277 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.0071
Schistosoma mansoni smad1 5 8 and 0.0143 0.0565 0.0995
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0211 0.0477
Brugia malayi MH2 domain containing protein 0.0064 0.0183 0.0183
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0946 0.4432 0.7808
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0041 0.0071 0.0071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0558 0.256 0.5776
Schistosoma mansoni smad1 5 8 and 0.0143 0.0565 0.0995
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0041 0.0071 0.0159
Onchocerca volvulus 0.0304 0.1338 0.7398
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0214 0.0905 0.2043
Schistosoma mansoni Smad4 0.0143 0.0565 0.0995
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0593 0.2733 0.4814
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.0565 0.0565
Toxoplasma gondii isocitrate dehydrogenase 0.0214 0.0905 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0214 0.0905 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0064 0.0183 0.0183
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.0359 0.0811
Brugia malayi RNA recognition motif domain containing protein 0.0593 0.2733 0.2733
Brugia malayi hypothetical protein 0.0106 0.0387 0.0387
Brugia malayi Latrophilin receptor protein 2 0.0558 0.256 0.256
Brugia malayi N-terminal motif family protein 0.0396 0.1784 0.1784
Loa Loa (eye worm) MH1 domain-containing protein 0.0143 0.0565 0.0565
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.0359 0.0633
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0211 0.0477
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0946 0.4432 0.4432
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0026 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0196 0.0442
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0041 0.0071 0.0553
Schistosoma mansoni hypothetical protein 0.0329 0.1461 0.2574
Giardia lamblia Kinase, PLK 0.0101 0.0359 0.5
Echinococcus granulosus mothers against decapentaplegic 2 0.0064 0.0183 0.0413
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0115 0.0898
Echinococcus granulosus mothers against decapentaplegic 5 0.0143 0.0565 0.1274
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.0071
Schistosoma mansoni lipoxygenase 0.0067 0.0196 0.0345
Brugia malayi Calcitonin receptor-like protein seb-1 0.1763 0.8362 0.8362
Schistosoma mansoni smad 0.0143 0.0565 0.0995
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0041 0.0071 0.0124
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0026 0 0.5
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0041 0.0071 0.0071
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0041 0.0071 0.0071
Schistosoma mansoni hypothetical protein 0.0558 0.256 0.451
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0041 0.0071 0.0124
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.0359 0.0359
Echinococcus multilocularis GPCR, family 2 0.0558 0.256 0.5776
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0211 0.0372
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Echinococcus granulosus TGF beta signal transducer SmadC 0.0143 0.0565 0.1274
Brugia malayi hypothetical protein 0.0069 0.0206 0.0206
Echinococcus granulosus GPCR family 2 0.0558 0.256 0.5776
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.0359 0.397
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0946 0.4432 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.0359 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0064 0.0183 0.0413
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0041 0.0071 0.0124
Schistosoma mansoni hypothetical protein 0.0558 0.256 0.451
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.0071
Entamoeba histolytica hypothetical protein 0.007 0.0211 0.5879
Brugia malayi MH1 domain containing protein 0.0143 0.0565 0.0565
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0041 0.0071 0.0159
Toxoplasma gondii isocitrate dehydrogenase 0.0214 0.0905 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.1338 0.1338
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0041 0.0071 0.0071
Schistosoma mansoni smad1 5 8 and 0.0143 0.0565 0.0995
Echinococcus granulosus tar DNA binding protein 0.0593 0.2733 0.6165
Trypanosoma cruzi PAB1-binding protein , putative 0.0106 0.0387 0.0513
Loa Loa (eye worm) isocitrate dehydrogenase 0.0214 0.0905 0.0905
Schistosoma mansoni tar DNA-binding protein 0.0593 0.2733 0.4814
Loa Loa (eye worm) hypothetical protein 0.1205 0.5676 0.5676
Entamoeba histolytica hypothetical protein 0.007 0.0211 0.5879
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0558 0.256 0.5776
Echinococcus granulosus Smad4 0.0143 0.0565 0.1274
Echinococcus granulosus geminin 0.0329 0.1461 0.3296
Loa Loa (eye worm) RNA binding protein 0.0593 0.2733 0.2733
Schistosoma mansoni tar DNA-binding protein 0.0593 0.2733 0.4814
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0041 0.0071 0.0159
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0041 0.0071 0.0124
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.0359 0.0359
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0214 0.0905 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0214 0.0905 0.2043
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Brugia malayi isocitrate dehydrogenase 0.0214 0.0905 0.0905
Trypanosoma brucei PAB1-binding protein , putative 0.0106 0.0387 0.0513
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0041 0.0071 0.0553
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0041 0.0071 0.0071
Schistosoma mansoni hypothetical protein 0.0048 0.0105 0.0185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0946 0.4432 1
Brugia malayi Isocitrate dehydrogenase 0.0214 0.0905 0.0905
Brugia malayi glutaminase DH11.1 0.0291 0.1277 0.1277
Entamoeba histolytica hypothetical protein 0.007 0.0211 0.5879
Loa Loa (eye worm) MH1 domain-containing protein 0.0064 0.0183 0.0183
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0041 0.0071 0.0553
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0041 0.0071 0.0124
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0214 0.0905 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0946 0.4432 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0946 0.4432 1
Loa Loa (eye worm) G protein alpha subunit 3 0.0041 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0396 0.1784 0.1784
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0214 0.0905 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0048 0.0105 0.0236
Brugia malayi MH1 domain containing protein 0.0079 0.0256 0.0256
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0041 0.0071 0.0159
Loa Loa (eye worm) hypothetical protein 0.0558 0.256 0.256
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0214 0.0905 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Brugia malayi MH1 domain containing protein 0.0143 0.0565 0.0565
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.0359 0.0811
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0396 0.1784 1
Echinococcus granulosus smad 0.0143 0.0565 0.1274
Schistosoma mansoni hypothetical protein 0.0329 0.1461 0.2574
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0946 0.4432 0.7808
Brugia malayi hypothetical protein 0.0041 0.0071 0.0071
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0041 0.0071 0.0124
Brugia malayi G-protein alpha subunit 0.0041 0.0071 0.0071
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1763 0.8362 0.8362
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0041 0.0071 0.0159
Schistosoma mansoni kinase 0.0051 0.0121 0.0213
Brugia malayi MH2 domain containing protein 0.0143 0.0565 0.0565
Schistosoma mansoni tar DNA-binding protein 0.0593 0.2733 0.4814
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0041 0.0071 0.0071
Mycobacterium ulcerans glutaminase 0.0291 0.1277 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0558 0.256 0.5776
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0214 0.0905 0.2043
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0041 0.0071 0.0124
Schistosoma mansoni hypothetical protein 0.007 0.0211 0.0372
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0064 0.0183 0.0657
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0041 0.0071 0.0071
Echinococcus multilocularis mothers against decapentaplegic 5 0.0143 0.0565 0.1274
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0041 0.0071 0.0553
Brugia malayi hypothetical protein 0.0304 0.1338 0.1338
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1763 0.8362 0.8362
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Brugia malayi hypothetical protein 0.007 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0079 0.0256 0.0256
Echinococcus multilocularis expressed protein 0.0041 0.0071 0.0159
Loa Loa (eye worm) MH2 domain-containing protein 0.2103 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.0359 0.2814
Brugia malayi MH2 domain containing protein 0.0143 0.0565 0.0565
Brugia malayi RNA binding protein 0.0593 0.2733 0.2733
Loa Loa (eye worm) hypothetical protein 0.0106 0.0387 0.0387
Echinococcus multilocularis mothers against decapentaplegic 2 0.0064 0.0183 0.0413
Loa Loa (eye worm) glutaminase 2 0.0291 0.1277 0.1277
Schistosoma mansoni GTP-binding protein alpha subunit 0.0041 0.0071 0.0124
Brugia malayi MH1 domain containing protein 0.0079 0.0256 0.0256
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0041 0.0071 0.0553
Brugia malayi Smad1 0.0143 0.0565 0.0565
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0214 0.0905 0.2043
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0048 0.0105 0.0236
Entamoeba histolytica G protein alpha subunit, putative 0.0041 0.0071 0.1964
Loa Loa (eye worm) nuclear factor I 0.0079 0.0256 0.0256
Schistosoma mansoni hypothetical protein 0.1205 0.5676 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0946 0.4432 0.4432
Loa Loa (eye worm) latrophilin receptor protein 2 0.0558 0.256 0.256
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0143 0.0565 0.1274
Echinococcus multilocularis tar DNA binding protein 0.0593 0.2733 0.6165
Loa Loa (eye worm) TAR-binding protein 0.0593 0.2733 0.2733
Leishmania major hypothetical protein, conserved 0.0106 0.0387 0.4279
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0041 0.0071 0.0159
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0946 0.4432 0.7808
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0041 0.0071 0.0159
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0041 0.0071 0.0159
Echinococcus multilocularis mothers against decapentaplegic 6 0.0064 0.0183 0.0413
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0558 0.256 0.5776
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0041 0.0071 0.0071
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0041 0.0071 0.0124
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0041 0.0071 0.0124
Loa Loa (eye worm) glutaminase 0.0291 0.1277 0.1277
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0041 0.0071 0.0071
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0041 0.0071 0.0553
Schistosoma mansoni Smad4 0.0064 0.0183 0.0323
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0041 0.0071 0.0159
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0041 0.0071 0.0071
Echinococcus multilocularis Smad4 0.0143 0.0565 0.1274
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0196 0.0442
Schistosoma mansoni GTP-binding protein alpha subunit 0.0041 0.0071 0.0124
Echinococcus multilocularis smad 0.0143 0.0565 0.1274
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0041 0.0071 0.0071
Brugia malayi TAR-binding protein 0.0593 0.2733 0.2733
Entamoeba histolytica hypothetical protein 0.007 0.0211 0.5879
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0041 0.0071 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0593 0.2733 0.4814
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0143 0.0565 0.0995
Schistosoma mansoni smad 0.0064 0.0183 0.0323
Trypanosoma cruzi PAB1-binding protein , putative 0.0106 0.0387 0.0513
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0041 0.0071 0.0553
Loa Loa (eye worm) Smad1 0.0143 0.0565 0.0565
Loa Loa (eye worm) transcription factor SMAD2 0.2103 1 1
Schistosoma mansoni glutaminase 0.0291 0.1277 0.225

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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