Detailed information for compound 1163101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.612 | Formula: C27H30N3OS+
  • H donors: 0 H acceptors: 0 LogP: 3.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc2c(c1)sc1c(c2c2ccc(cc2)N2CCOCC2)ccc(=[N+](C)C)c1)C
  • InChi: 1S/C27H30N3OS/c1-28(2)21-9-11-23-25(17-21)32-26-18-22(29(3)4)10-12-24(26)27(23)19-5-7-20(8-6-19)30-13-15-31-16-14-30/h5-12,17-18H,13-16H2,1-4H3/q+1
  • InChiKey: KXVITJPQVZAWEM-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
Schistosoma mansoni inositol monophosphatase 0.004 0.086 0.0886
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.1232 0.1268
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0235 0.0261
Loa Loa (eye worm) glutaminase 0.0293 0.9012 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0268 0.0062
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0232 0.0258
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0428 0.0428
Toxoplasma gondii ImpB/MucB/SamB family protein 0.004 0.0878 0.161
Schistosoma mansoni hypothetical protein 0.0181 0.5429 0.5588
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0918 0.1018
Mycobacterium ulcerans hypothetical protein 0.017 0.5072 0.5628
Brugia malayi mbt repeat family protein 0.0051 0.1232 0.1367
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.0268 0.0491
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.0232 0.0426
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0235 0.0005
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.0918 0.0945
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0051 0.1232 1
Onchocerca volvulus 0.0041 0.0915 0.3533
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.5072 0.9266
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Trypanosoma brucei unspecified product 0.0041 0.0918 0.0918
Entamoeba histolytica recQ family helicase, putative 0.0026 0.0422 0.0358
Echinococcus multilocularis phosphoglycerate kinase 1 0.0182 0.5455 0.8753
Giardia lamblia DINP protein human, muc B family 0.0041 0.0918 0.1682
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.086 0.086
Schistosoma mansoni phosphoglycerate kinase 0.0182 0.5455 0.5615
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.1051 0.1051
Chlamydia trachomatis phosphoglycerate kinase 0.0182 0.5455 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0232 0.0258
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.1232 0.1268
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0918 0.0918
Brugia malayi CXXC zinc finger family protein 0.0036 0.0742 0.0824
Echinococcus granulosus dna polymerase eta 0.0069 0.1796 0.2621
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0033 0.0644 0.1181
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.1371 0.1371
Giardia lamblia Phosphoglycerate kinase 0.0182 0.5455 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.0915 0.0942
Plasmodium falciparum phosphoglycerate kinase 0.0182 0.5455 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.1459 0.2056
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0235 0.0235
Trichomonas vaginalis DNA polymerase eta, putative 0.0041 0.0918 0.0777
Schistosoma mansoni cpg binding protein 0.0036 0.0742 0.0764
Entamoeba histolytica phosphoglycerate kinase, putative 0.0182 0.5455 1
Brugia malayi MH2 domain containing protein 0.012 0.3442 0.3819
Trichomonas vaginalis glutaminase, putative 0.0293 0.9012 1
Schistosoma mansoni hypothetical protein 0.0181 0.5429 0.5588
Loa Loa (eye worm) hypothetical protein 0.0051 0.1232 0.1367
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Treponema pallidum phosphoglycerate kinase 0.0182 0.5455 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.1459 0.2056
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0428 0.0784
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.1459 0.2056
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0182 0.5455 1
Schistosoma mansoni cpg binding protein 0.0036 0.0742 0.0764
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0182 0.5455 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0041 0.0918 0.1307
Schistosoma mansoni hypothetical protein 0.0315 0.9716 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1459 0.1619
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.1459 0.1619
Echinococcus granulosus inositol monophosphatase 1 0.004 0.086 0.1053
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0428 0.0784
Loa Loa (eye worm) glutaminase 2 0.0293 0.9012 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0505 0.0505
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.086 0.1197
Brugia malayi Inositol-1 0.004 0.086 0.0955
Plasmodium falciparum flap endonuclease 1 0.0026 0.0428 0.0784
Loa Loa (eye worm) hypothetical protein 0.002 0.0232 0.0258
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3442 0.3819
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0428 0.0784
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.086 0.086
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0153 0.4515 0.4515
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.0918 0.0918
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.1051 0.1051
Leishmania major DNA polymerase eta, putative 0.004 0.0878 0.0878
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0182 0.5455 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0205 0.6199 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.086 0.1197
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0428 0.0328
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.086 0.0712
Trypanosoma cruzi DNA polymerase eta, putative 0.0069 0.1796 0.1796
Trypanosoma brucei phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0235 0.0235
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.1051 0.1051
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0428 0.0428
Brugia malayi Phosphoglycerate kinase 0.0182 0.5455 0.6053
Toxoplasma gondii hypothetical protein 0.0091 0.2504 0.4591
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0032 0.0632 0.1158
Trichomonas vaginalis DNA helicase recq1, putative 0.0049 0.115 0.1042
Trypanosoma brucei phosphoglycerate kinase 0.0067 0.1741 0.1741
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.1232 0.1675
Echinococcus multilocularis geminin 0.0181 0.5429 0.871
Echinococcus multilocularis disco interacting protein 2 0.0041 0.0915 0.1144
Loa Loa (eye worm) hypothetical protein 0.0148 0.434 0.4816
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0235 0.0432
Leishmania major DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Brugia malayi mbt repeat family protein 0.0051 0.1232 0.1367
Plasmodium vivax phosphoglycerate kinase, putative 0.0182 0.5455 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0043 0.096 0.1761
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.1232 0.1268
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0067 0.1741 0.1741
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.086 0.0712
Trypanosoma brucei phosphoglycerate kinase 0.0182 0.5455 0.5455
Echinococcus granulosus dna polymerase kappa 0.0041 0.0918 0.1149
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3442 0.3819
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Brugia malayi Flap endonuclease-1 0.0026 0.0428 0.0475
Toxoplasma gondii exonuclease III APE 0.002 0.0235 0.0432
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.0915 0.1015
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0232 0.0258
Echinococcus granulosus bloom syndrome protein 0.0049 0.115 0.1539
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0428 0.0475
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0323 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0041 0.0918 0.0777
Brugia malayi ImpB/MucB/SamB family protein 0.0069 0.1796 0.1993
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0041 0.0918 0.1149
Schistosoma mansoni DNA helicase recq5 0.002 0.0232 0.0239
Loa Loa (eye worm) RecQ helicase 0.0049 0.115 0.1276
Echinococcus granulosus cpg binding protein 0.0036 0.0742 0.0855
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0069 0.1796 0.1796
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0918 0.0918
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0422 0.0422
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.0268 0.0268
Loa Loa (eye worm) hypothetical protein 0.0182 0.5455 0.6053
Loa Loa (eye worm) hypothetical protein 0.0041 0.0915 0.1015
Schistosoma mansoni glutaminase 0.0293 0.9012 0.9276
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0182 0.5455 0.5947
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0182 0.5455 1
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.1232 0.1367
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.086 0.086
Brugia malayi Phosphoglycerate kinase 0.0067 0.1741 0.1932
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.1232 0.1675
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0232 0.0426
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0428 0.0369
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0268 0.0491
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0205 0.6199 1
Schistosoma mansoni flap endonuclease-1 0.0024 0.0347 0.0357
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.0918 0.1307
Schistosoma mansoni inositol monophosphatase 0.004 0.086 0.0886
Echinococcus granulosus geminin 0.0181 0.5429 0.871
Echinococcus granulosus flap endonuclease 1 0.0026 0.0428 0.0328
Schistosoma mansoni phosphoglycerate kinase 0.0182 0.5455 0.5615
Mycobacterium ulcerans phosphoglycerate kinase 0.0182 0.5455 0.6053
Schistosoma mansoni DNA polymerase eta 0.0069 0.1796 0.1849
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.0742 0.0824
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0235 0.0432
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0232 0.0426
Loa Loa (eye worm) inositol-1 0.004 0.086 0.0955
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.0268 0.0491
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0235 0.0235
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.0268 0.006
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.1051 0.1051
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0235 0.0235
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.0268 0.006
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0041 0.0918 0.1307
Leishmania major modification methylase-like protein 0.0021 0.0268 0.0268
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Leishmania major phosphoglycerate kinase B, cytosolic 0.0182 0.5455 0.5455
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0235 0.0261
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.086 0.1577
Trichomonas vaginalis DNA helicase recq, putative 0.0049 0.115 0.1042
Trypanosoma brucei unspecified product 0.0028 0.0505 0.0505
Echinococcus multilocularis dna polymerase eta 0.0069 0.1796 0.2621
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0323 1 1
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.0422 0.0213
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.1232 0.1675
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0041 0.0918 0.1018
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0182 0.5455 0.5455
Schistosoma mansoni cpg binding protein 0.0036 0.0742 0.0764
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.1232 0.1675
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.1459 0.2056
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.0918 0.0945
Toxoplasma gondii hypothetical protein 0.0052 0.1266 0.2322
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0041 0.0918 0.1149
Loa Loa (eye worm) MBCTL1 0.0058 0.1459 0.1619
Loa Loa (eye worm) hypothetical protein 0.0069 0.1796 0.1993
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0182 0.5455 0.5455
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.086 0.0955
Trypanosoma brucei unspecified product 0.0028 0.0505 0.0505
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.0878 0.0878
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0428 0.0219
Brugia malayi glutaminase DH11.1 0.0293 0.9012 1
Schistosoma mansoni ap endonuclease 0.002 0.0235 0.0242
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.0232 0.0426
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.0268 0.0491
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0422 0.0422
Leishmania major phosphoglycerate kinase C, glycosomal 0.0182 0.5455 0.5455
Trypanosoma brucei phosphoglycerate kinase 0.0182 0.5455 0.5455
Echinococcus multilocularis bloom syndrome protein 0.0049 0.115 0.1539
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0918 0.0918
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0067 0.1741 0.1741
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.4515 0.4515
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0428 0.0428
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.0918 0.1018
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.086 0.1053
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0235 0.0432
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0182 0.5455 0.5947
Onchocerca volvulus 0.0051 0.1232 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0091 0.2504 0.4591
Schistosoma mansoni ap endonuclease 0.002 0.0235 0.0242
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.4515 0.4515
Schistosoma mansoni DNA helicase recq1 0.002 0.0232 0.0239
Echinococcus granulosus disco interacting protein 2 0.0041 0.0915 0.1144
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0918 0.1018
Mycobacterium ulcerans glutaminase 0.0293 0.9012 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0727 0.0942
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0918 0.1149
Echinococcus multilocularis cpg binding protein 0.0036 0.0742 0.0855
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0235 0.0261
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.0268 0.0276
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0182 0.5455 1
Brugia malayi Bloom's syndrome protein homolog 0.0049 0.115 0.1276
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.086 0.086
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0505 0.0505
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0026 0.0422 0.0422
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0235 0.0005
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.086 0.0712
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0505 0.0505
Echinococcus granulosus phosphoglycerate kinase 1 0.0182 0.5455 0.8753
Leishmania major DNA polymerase eta, putative 0.0069 0.1796 0.1796
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0918 0.0918
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.1459 0.1502
Schistosoma mansoni blooms syndrome DNA helicase 0.0038 0.0821 0.0845

Activities

No activities found for this compound.

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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