Detailed information for compound 44407

Basic information

Technical information
  • TDR Targets ID: 44407
  • Name: N-[2-(1-benzyl-5-methoxyindol-3-yl)ethyl]acet amide
  • MW: 322.401 | Formula: C20H22N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(CCNC(=O)C)cn2Cc1ccccc1
  • InChi: 1S/C20H22N2O2/c1-15(23)21-11-10-17-14-22(13-16-6-4-3-5-7-16)20-9-8-18(24-2)12-19(17)20/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,23)
  • InChiKey: NCLGVWVXAVALGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1-benzyl-5-methoxy-indol-3-yl)ethyl]acetamide
  • N-[2-(1-benzyl-5-methoxy-3-indolyl)ethyl]acetamide
  • N-[2-[5-methoxy-1-(phenylmethyl)indol-3-yl]ethyl]ethanamide
  • N-[2-[5-methoxy-1-(phenylmethyl)indol-3-yl]ethyl]acetamide
  • N-[2-[5-methoxy-1-(phenylmethyl)-3-indolyl]ethyl]acetamide
  • N-[2-[1-(benzyl)-5-methoxy-indol-3-yl]ethyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References
Homo sapiens melatonin receptor 1A Starlite/ChEMBL 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
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0005 0.0069
Giardia lamblia Telomerase catalytic subunit 0.186 0.2725 1
Leishmania major DNA damage repair protein, putative 0.0007 0.0001 0.0003
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0044
Entamoeba histolytica Flap nuclease, putative 0.003 0.0035 0.0602
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0024 0.0346
Loa Loa (eye worm) kap beta 3 protein 0.0006 0 0.0004
Schistosoma mansoni Smad4 0.0009 0.0005 0.0069
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0008 0.0118
Mycobacterium tuberculosis Conserved hypothetical protein 0.0182 0.0259 1
Echinococcus multilocularis smad 0.0009 0.0005 0.0069
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0008 0.0011
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0008 0.0118
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0018 0.0024
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0008 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0008 0.0011
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0018 0.0064
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0005 0.0092
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.0232 0.0847
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0023 0.0498
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0018 0.0064
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.003 0.0035 0.0127
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0063 0.0226
Plasmodium falciparum flap endonuclease 1 0.003 0.0035 0.0127
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0008 0.0118
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0.0001 0.0003
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0008 0.0118
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0061
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0008 0.0011
Loa Loa (eye worm) importin-beta domain-containing protein 0.0006 0 0.0004
Onchocerca volvulus 0.0012 0.0008 0.0007
Brugia malayi nuclear hormone receptor 0.0012 0.0008 0.0011
Brugia malayi ecdysteroid receptor 0.0012 0.0008 0.0011
Entamoeba histolytica hypothetical protein 0.0113 0.0158 0.2731
Schistosoma mansoni DNA polymerase eta 0.0022 0.0024 0.0346
Brugia malayi MH1 domain containing protein 0.0009 0.0005 0.0006
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0002 0.0039
Entamoeba histolytica hypothetical protein 0.0041 0.0052 0.0892
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.003 0.0669
Loa Loa (eye worm) helicase DNA-binding protein 0.0013 0.0011 0.0208
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0024 0.0032
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0023 0.0479
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0399 0.0577 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Entamoeba histolytica hypothetical protein 0.0027 0.003 0.0524
Echinococcus granulosus dna polymerase kappa 0.0022 0.0024 0.0346
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0023 0.0079
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0024 0.0244
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0008 0.0118
Brugia malayi MH2 domain containing protein 0.0009 0.0005 0.0006
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0008 0.0118
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0018 0.0064
Leishmania major DNA polymerase eta, putative 0.0022 0.0024 0.0086
Trypanosoma brucei DNA polymerase kappa, putative 0.0007 0.0001 0.0003
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0023 0.0445
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0024 0.0086
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0024 0.0032
Loa Loa (eye worm) SNF2 family domain-containing protein 0.0007 0.0001 0.0017
Schistosoma mansoni hypothetical protein 0.0007 0.0001 0.0013
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0078 0.0283
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0064
Plasmodium falciparum Snf2-related CBP activator, putative 0.0007 0.0001 0.0002
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0052 0.0759
Leishmania major DNA polymerase eta, putative 0.0007 0.0001 0.0003
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0003 0.0044
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0164 0.0232 0.085
Brugia malayi RNA, U transporter 1 0.0094 0.0129 0.0178
Leishmania major importin beta-1 subunit, putative 0.0027 0.003 0.0111
Loa Loa (eye worm) BRM protein 0.004 0.005 0.0972
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0001 0.0016
Echinococcus multilocularis dnaJ subfamily B 0.0469 0.068 1
Echinococcus multilocularis translational activator gcn1 0.0006 0 0.0003
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Toxoplasma gondii DNA methyltransferase 2, putative 0.0023 0.0024 0.0088
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0008 0.0118
Trichomonas vaginalis glutaminase, putative 0.0313 0.0452 1
Toxoplasma gondii SWI2/SNF2 Brahma-like putative 0.0012 0.0009 0.0031
Brugia malayi polk-prov protein 0.0007 0.0001 0.0002
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0023 0.021
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0013 0.0049
Schistosoma mansoni glutaminase 0.0313 0.0452 0.6639
Brugia malayi MH1 domain containing protein 0.0009 0.0005 0.0006
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Trypanosoma brucei hypothetical protein, conserved 0.0007 0.0001 0.0003
Echinococcus multilocularis Helicase SANT associated, DNA binding 0.0007 0.0001 0.0013
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0008 0.0118
Echinococcus granulosus importin 5 0.0006 0 0.0003
Brugia malayi Smad1 0.0009 0.0005 0.0006
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.186 0.2725 1
Trypanosoma brucei telomerase reverse transcriptase 0.186 0.2725 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0008 0.0158
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.05 0.1831
Echinococcus granulosus flap endonuclease 1 0.003 0.0035 0.0513
Loa Loa (eye worm) hypothetical protein 0.0007 0.0001 0.0029
Brugia malayi MH2 domain containing protein 0.0009 0.0005 0.0006
Echinococcus multilocularis importin subunit beta 1 0.0033 0.004 0.0582
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0008 0.0158
Loa Loa (eye worm) glutaminase 2 0.0313 0.0452 0.8861
Brugia malayi MH2 domain containing protein 0.0137 0.0192 0.0264
Loa Loa (eye worm) hypothetical protein 0.0171 0.0243 0.4762
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0024 0.0346
Schistosoma mansoni flap endonuclease-1 0.0027 0.0031 0.0451
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0008 0.0011
Schistosoma mansoni helicase 0.0007 0.0001 0.0013
Schistosoma mansoni hypothetical protein 0.0015 0.0013 0.0196
Echinococcus granulosus DNA methyltransferase 2, putative 0.0023 0.0024 0.0357
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0353 0.051 1
Brugia malayi glutaminase DH11.1 0.0313 0.0452 0.0622
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.0259
Echinococcus multilocularis Chromo domain 0.0013 0.0011 0.0156
Loa Loa (eye worm) hypothetical protein 0.0022 0.0024 0.0461
Echinococcus multilocularis dna polymerase eta 0.0022 0.0024 0.0346
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0008 0.0118
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0008 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0008 0.0011
Entamoeba histolytica hypothetical protein 0.0041 0.0052 0.0892
Leishmania major flap endonuclease-1 (FEN-1), putative 0.003 0.0035 0.0127
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Brugia malayi Muscleblind-like protein 0.0171 0.0243 0.0334
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0008 0.0118
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0024 0.0086
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0006 0.0088
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0024 0.0244
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Schistosoma mansoni ap endonuclease 0.0022 0.0023 0.0334
Onchocerca volvulus 0.0071 0.0096 0.0095
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0024 0.0086
Schistosoma mansoni smad1 5 8 and 0.0009 0.0005 0.0069
Plasmodium falciparum importin beta, putative 0.0033 0.004 0.0145
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0192 0.377
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0005 0.0069
Leishmania major modification methylase-like protein 0.0023 0.0024 0.0088
Loa Loa (eye worm) histone methyltransferase 0.001 0.0006 0.0117
Entamoeba histolytica hypothetical protein 0.0041 0.0052 0.0892
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0023 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0023 0.0083
Brugia malayi Importin beta-1 subunit 0.0033 0.004 0.0054
Trypanosoma brucei chrX additional, unordered contigs 0.0007 0.0001 0.0003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.0259
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0024 0.0346
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0.0001 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0008 0.0011
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0023 0.0024 0.0357
Loa Loa (eye worm) glutaminase 0.0313 0.0452 0.8861
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0008 0.0118
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0018 0.0259
Echinococcus granulosus Helicase SANT associated DNA binding 0.0007 0.0001 0.0013
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0008 0.0118
Echinococcus multilocularis transportin 1 0.0006 0 0.0003
Echinococcus granulosus helicase 0.0007 0.0001 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0008 0.0011
Echinococcus granulosus translational activator gcn1 0.0006 0 0.0003
Echinococcus granulosus geminin 0.0194 0.0277 0.4065
Loa Loa (eye worm) Smad1 0.0009 0.0005 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0008 0.0011
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Echinococcus multilocularis geminin 0.0194 0.0277 0.4065
Loa Loa (eye worm) BRM protein 0.0049 0.0063 0.1241
Schistosoma mansoni smad 0.0009 0.0005 0.0069
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.004 0.0145
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Schistosoma mansoni importin-beta 2 0.0006 0 0.0003
Echinococcus multilocularis helicase 0.0007 0.0001 0.0013
Echinococcus granulosus Chromo domain 0.0013 0.0011 0.0156
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0024 0.0082
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0008 0.0118
Echinococcus granulosus cpg binding protein 0.0073 0.0099 0.145
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0023 0.0024 0.0418
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0006 0.0008
Trichomonas vaginalis lymphoid specific helicase, putative 0.0014 0.0012 0.0253
Echinococcus multilocularis global transcription activator snf2l2 0.0077 0.0104 0.1531
Echinococcus granulosus snurportin 1 0.0353 0.051 0.7493
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0024 0.0461
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0002 0.0039
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0018 0.0064
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0023 0.0083
Trypanosoma brucei hypothetical protein, conserved 0.0007 0.0001 0.0003
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0.0001 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0008 0.0011
Echinococcus granulosus dna polymerase eta 0.0022 0.0024 0.0346
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0024 0.0086
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0008 0.0118
Schistosoma mansoni coup transcription factor 0.0012 0.0008 0.0118
Schistosoma mansoni smad1 5 8 and 0.0009 0.0005 0.0069
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0008 0.0011
Brugia malayi Flap endonuclease-1 0.003 0.0035 0.0048
Echinococcus multilocularis importin 5 0.0006 0 0.0003
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0024 0.0498
Leishmania major telomerase reverse transcriptase, putative 0.186 0.2725 1
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Schistosoma mansoni hypothetical protein 0.0469 0.068 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0024 0.0082
Brugia malayi steroid hormone receptor 0.0012 0.0008 0.0011
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0023 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0005 0.0092
Loa Loa (eye worm) hypothetical protein 0.0007 0.0001 0.0022
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0003 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0008 0.0011
Echinococcus multilocularis cpg binding protein 0.0073 0.0099 0.145
Plasmodium vivax helicase, putative 0.0007 0.0001 0.0002
Loa Loa (eye worm) CXXC zinc finger family protein 0.0071 0.0096 0.1881
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0024 0.0346
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0008 0.0118
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0346 0.05 0.1834
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Echinococcus granulosus smad 0.0009 0.0005 0.0069
Trichomonas vaginalis importin beta-1, putative 0.0027 0.003 0.0669
Plasmodium falciparum DEAD/DEAH box helicase, putative 0.0012 0.0009 0.0031
Plasmodium vivax telomerase reverse transcriptase, putative 0.186 0.2725 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Giardia lamblia DINP protein human, muc B family 0.0022 0.0024 0.0082
Schistosoma mansoni cpg binding protein 0.0073 0.0099 0.145
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0023 0.0079
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0013 0.0049
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0003 0.0044
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.004 0.0145
Schistosoma mansoni smad1 5 8 and 0.0009 0.0005 0.0069
Schistosoma mansoni hypothetical protein 0.0194 0.0277 0.4065
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0024 0.0346
Toxoplasma gondii RNA-directed DNA polymerase 0.186 0.2725 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0008 0.0007
Leishmania major DNA polymerase kappa, putative 0.0007 0.0001 0.0003
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0005 0.0069
Onchocerca volvulus 0.0044 0.0056 0.0055
Echinococcus multilocularis polybromo 1 0.0007 0.0001 0.0022
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.003 0.0035 0.0127
Echinococcus granulosus global transcription activator snf2l2 0.0077 0.0104 0.1531
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0005 0.0069
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.0259
Schistosoma mansoni hypothetical protein 0.0353 0.051 0.7493
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0023 0.0031
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0008 0.0158
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0008 0.0118
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.0086 0.0314
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0097 0.0134 0.049
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0.0001 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0052 0.0759
Plasmodium vivax hypothetical protein, conserved 0.0007 0.0001 0.0002
Brugia malayi Disco-interacting protein 2 homolog 0.0044 0.0056 0.0077
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0008 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0008 0.0011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0008 0.0118
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0063 0.0226
Echinococcus granulosus BRK domain containing protein 0.0013 0.0011 0.0156
Echinococcus multilocularis Smad4 0.0009 0.0005 0.0069
Schistosoma mansoni polybromo-1 0.0007 0.0001 0.0022
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.003 0.0035 0.0124
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0023 0.0079
Brugia malayi SNF2 family N-terminal domain containing protein 0.0007 0.0001 0.0001
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0008 0.0118
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0018 0.0259
Echinococcus multilocularis disco interacting protein 2 0.0044 0.0056 0.0822
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Echinococcus multilocularis flap endonuclease 1 0.003 0.0035 0.0513
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0023 0.0334
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0008 0.0118
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0024 0.0082
Toxoplasma gondii hypothetical protein 0.0097 0.0134 0.049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0008 0.0158
Brugia malayi isocitrate dehydrogenase 0.0018 0.0018 0.0024
Brugia malayi hypothetical protein 0.0041 0.0052 0.0071
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.05 0.1831
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0008 0.0118
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Echinococcus granulosus dnaJ subfamily B 0.0469 0.068 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.004 0.0777
Plasmodium falciparum telomerase reverse transcriptase 0.186 0.2725 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Loa Loa (eye worm) hypothetical protein 0.0171 0.0243 0.4762
Echinococcus multilocularis muscleblind protein 0.0171 0.0243 0.3568
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0008 0.0118
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0018 0.0064
Trichomonas vaginalis flap endonuclease-1, putative 0.003 0.0035 0.0768
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0052 0.0759
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0113 0.0158 0.2731
Brugia malayi Associated with TFs and helicases family protein 0.0013 0.0011 0.0015
Trypanosoma brucei DNA damage repair protein, putative 0.0007 0.0001 0.0003
Schistosoma mansoni cpg binding protein 0.0071 0.0096 0.1409
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0024 0.0517
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0008 0.0158
Schistosoma mansoni importin beta-1 0.0033 0.004 0.0582
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0008 0.0007
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0008 0.0011
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0023 0.0083
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.003 0.0669
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0018 0.0346
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0024 0.0405
Echinococcus multilocularis snurportin 1 0.0353 0.051 0.7493
Brugia malayi CXXC zinc finger family protein 0.0071 0.0096 0.0132
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0023 0.0024 0.0088
Loa Loa (eye worm) hypothetical protein 0.0007 0.0001 0.0025
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0008 0.0158
Brugia malayi SET domain containing protein 0.0008 0.0002 0.0003
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0008 0.0118
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0008 0.0118
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0024 0.0517
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0024 0.0086
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0008 0.0118
Echinococcus granulosus transportin 1 0.0006 0 0.0003
Trypanosoma brucei unspecified product 0.0022 0.0024 0.0086
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0024 0.0082
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0008 0.0118
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0008 0.0007
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0005 0.0069
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.186 0.2725 1
Toxoplasma gondii SWI2/SNF2 Brahma-like putative 0.0014 0.0012 0.0042
Loa Loa (eye worm) hypothetical protein 0.0044 0.0056 0.1097
Schistosoma mansoni hypothetical protein 0.0041 0.0052 0.0759
Brugia malayi Telomerase reverse transcriptase 0.4951 0.7266 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0002 0.0039
Echinococcus multilocularis chromodomain helicase DNA binding protein 7 0.0013 0.0011 0.0156
Entamoeba histolytica hypothetical protein 0.0041 0.0052 0.0892
Schistosoma mansoni cpg binding protein 0.0073 0.0099 0.145
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0018 0.0259
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0044
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0006 0.0088
Mycobacterium ulcerans glutaminase 0.0313 0.0452 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0023 0.0024 0.0357
Leishmania major mitochondrial DNA polymerase beta 0.0346 0.05 0.1834
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0023 0.039
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0023 0.0498
Toxoplasma gondii exonuclease III APE 0.0022 0.0023 0.0083
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.004 0.0145
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0063 0.0226
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0192 0.377
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0094 0.1377
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0018 0.0064
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0044 0.0056 0.0822
Plasmodium vivax flap endonuclease 1, putative 0.003 0.0035 0.0127
Plasmodium vivax importin-beta 2, putative 0.0033 0.004 0.0145
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0018 0.0061
Echinococcus granulosus muscleblind protein 0.0171 0.0243 0.3568
Brugia malayi BRM protein 0.0077 0.0104 0.0143
Echinococcus multilocularis muscleblind protein 1 0.0171 0.0243 0.3568
Plasmodium vivax DEAD/DEAH helicase, putative 0.0012 0.0009 0.0031
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0024 0.0082
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0002 0.0039
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0063 0.0229
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0008 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0008 0.0011
Trypanosoma brucei unspecified product 0.0015 0.0013 0.0049
Trichomonas vaginalis helicase, putative 0.0007 0.0002 0.0039
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Brugia malayi nuclear receptor NHR-88 0.0012 0.0008 0.0011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0008 0.0158
Schistosoma mansoni hypothetical protein 0.0194 0.0277 0.4065
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0023 0.0334
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0008 0.0118
Brugia malayi polybromodomain protein 0.0007 0.0001 0.0002
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0023 0.0024 0.0088
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0023 0.0024 0.0088
Trypanosoma brucei unspecified product 0.0015 0.0013 0.0049
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0.0001 0.0003
Trypanosoma brucei DNA damage repair protein, putative 0.0007 0.0001 0.0003
Loa Loa (eye worm) flap endonuclease-1 0.003 0.0035 0.0684
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0008 0.0011
Schistosoma mansoni hypothetical protein 0.0013 0.0011 0.0156
Echinococcus granulosus disco interacting protein 2 0.0044 0.0056 0.0822
Toxoplasma gondii hypothetical protein 0.0056 0.0073 0.0268
Giardia lamblia Flap structure-specific endonuclease 0.003 0.0035 0.0124
Schistosoma mansoni helicase 0.0077 0.0104 0.1531
Mycobacterium ulcerans hypothetical protein 0.0182 0.0259 0.5726
Giardia lamblia DNA repair protein RAD52 0.0399 0.0577 0.2114
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0013 0.0049
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0023 0.0083
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0008 0.0118
Schistosoma mansoni ap endonuclease 0.0022 0.0023 0.0334
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0023 0.0024 0.0088
Schistosoma mansoni helicase 0.0007 0.0001 0.0013
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0158
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0018 0.0259
Trypanosoma brucei DNA polymerase kappa, putative 0.0007 0.0001 0.0003
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.0232 0.085
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.003 0.0108
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0008 0.0158
Echinococcus multilocularis BRK domain 0.0013 0.0011 0.0156
Echinococcus multilocularis BRK domain containing protein 0.0013 0.0011 0.0156
Echinococcus granulosus importin subunit beta 1 0.0033 0.004 0.0582
Echinococcus granulosus Smad4 0.0009 0.0005 0.0069
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0024 0.0498
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0024 0.0086
Echinococcus granulosus polybromo 1 0.0007 0.0001 0.0022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1090 nM inhibitory concentration against Melatonin receptor ChEMBL. 9748358
IC50 (binding) = 1090 nM inhibitory concentration against Melatonin receptor ChEMBL. 9748358
Intrinsic activity (functional) = -0.09 Intrinsic activity evaluated on [35S]-GTP-gammaS, binding in NIH3T3 cells stably transfected with human Melatonin receptor type 1B ChEMBL. 12672242
Intrinsic activity (functional) = 0.07 Intrinsic activity evaluated on [35S]-GTP-gammaS, binding in NIH3T3 cells stably transfected with human Melatonin receptor type 1A ChEMBL. 12672242
Intrinsic activity (functional) = -0.09 Intrinsic activity evaluated on [35S]-GTP-gammaS, binding in NIH3T3 cells stably transfected with human Melatonin receptor type 1B ChEMBL. 12672242
Intrinsic activity (functional) = 0.07 Intrinsic activity evaluated on [35S]-GTP-gammaS, binding in NIH3T3 cells stably transfected with human Melatonin receptor type 1A ChEMBL. 12672242
Ki (binding) = -8.19 Binding Affinity (pKi) towards human Melatonin receptor type 1B ChEMBL. 12672242
Ki (binding) = -8.19 Inhibition of 2-[125I]-iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells ChEMBL. 15943478
Ki (binding) = -6.85 Binding Affinity (pKi) towards Melatonin receptor type 1A ChEMBL. 12672242
Ki (binding) = -6.85 Inhibition of 2-[125I]-iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells ChEMBL. 15943478
Ki (binding) = 287 nM Binding affinity for Melatonin receptor using 2-[125I]-iodomelatonin as radioligand ChEMBL. 9748358
Ki (binding) = 287 nM Binding affinity for Melatonin receptor using 2-[125I]-iodomelatonin as radioligand ChEMBL. 9748358
Log Ki (binding) = 6.85 Binding Affinity (pKi) towards Melatonin receptor type 1A ChEMBL. 12672242
Log Ki (binding) = 6.85 Inhibition of 2-[125I]-iodomelatonin binding to human melatonin receptor type 1A (MT1) expressed in NIH3T3 rat fibroblast cells ChEMBL. 15943478
Log Ki (binding) = 8.19 Binding Affinity (pKi) towards human Melatonin receptor type 1B ChEMBL. 12672242
Log Ki (binding) = 8.19 Inhibition of 2-[125I]-iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells ChEMBL. 15943478
pRA (binding) = -2.66 Negative logarithm of relative affinity (pRA) towards melatonin receptor (relative to N-actyl-5-methoxytryptamine (aMT)) ChEMBL. 9748358
pRA (binding) = -2.66 Negative logarithm of relative affinity (pRA) towards melatonin receptor (relative to N-actyl-5-methoxytryptamine (aMT)) ChEMBL. 9748358
Relative affinity (binding) = -2.93 Relative Binding Affinity (pRA1) to cloned human Melatonin receptor type 1A, stably expressed in NIH3T3 rat fibroblast cells, determined using 2-[125I]-iodomelatonin ChEMBL. 12672242
Relative affinity (binding) = -1.34 Relative Binding Affinity (pRA1) to cloned human Melatonin receptor type 1B, stably expressed in NIH3T3 rat fibroblast cells, determined using 2-[125I]-iodomelatonin ChEMBL. 12672242
Relative affinity (binding) = 456 Ratio of IC50 to that IC50 aMT (aMT=melatonin N-acetyl-5-methoxytryptamine) ChEMBL. 9748358
Relative affinity (binding) = -2.93 Relative Binding Affinity (pRA1) to cloned human Melatonin receptor type 1A, stably expressed in NIH3T3 rat fibroblast cells, determined using 2-[125I]-iodomelatonin ChEMBL. 12672242
Relative affinity (binding) = -1.34 Relative Binding Affinity (pRA1) to cloned human Melatonin receptor type 1B, stably expressed in NIH3T3 rat fibroblast cells, determined using 2-[125I]-iodomelatonin ChEMBL. 12672242
Relative affinity (binding) = 456 Ratio of IC50 to that IC50 aMT (aMT=melatonin N-acetyl-5-methoxytryptamine) ChEMBL. 9748358

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

3 literature references were collected for this gene.

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