Detailed information for compound 1393037

Basic information

Technical information
  • TDR Targets ID: 1393037
  • Name: but-2-enedioic acid; N-[3-[3-(piperidin-1-ylm ethyl)phenoxy]propyl]-1,3-benzothiazol-2-amin e
  • MW: 613.679 | Formula: C30H35N3O9S
  • H donors: 5 H acceptors: 9 LogP: 2.23 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CCN(CC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
  • InChiKey: IECBEVAUEBZJCF-SPIKMXEPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • but-2-enedioic acid; N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
  • 1,3-benzothiazol-2-yl-[3-[3-(piperidinomethyl)phenoxy]propyl]amine; but-2-enedioic acid
  • N-[3-[3-(1-Piperidinylmethyl)phenoxy]propyl]-2-benzothiazolamine
  • S5317_SIGMA
  • SKF-95282 dimaleate salt
  • Zolantidine
  • EU-0101245

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens galactosylceramidase No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Escherichia coli endonuclease IV with intrinsic 3'-5' exonuclease activity Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum endonuclease V, putative Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei apurinic/apyrimidinic endonuclease Apn1, putative Get druggable targets OG5_129467 All targets in OG5_129467
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Chlamydia trachomatis endonuclease IV Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Cryptosporidium parvum AP endonuclease of the TIM barrel fold, possible bacterial horizontal transfer Get druggable targets OG5_129467 All targets in OG5_129467
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium yoelii AP endonuclease 1 Get druggable targets OG5_129467 All targets in OG5_129467
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis apurinic/apyrimidinic endonuclease Apn1 Get druggable targets OG5_129467 All targets in OG5_129467
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Babesia bovis apurinic endonuclease (APN1) family protein Get druggable targets OG5_129467 All targets in OG5_129467
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans apurinic/apyrimidinic endonuclease/3'-repair diesterase Get druggable targets OG5_129467 All targets in OG5_129467
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Theileria parva apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium ulcerans endonuclease IV Get druggable targets OG5_129467 All targets in OG5_129467
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium knowlesi apurinic/apyrimidinic endonuclease Apn1, putative Get druggable targets OG5_129467 All targets in OG5_129467
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129467 All targets in OG5_129467
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative Get druggable targets OG5_129467 All targets in OG5_129467
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase Get druggable targets OG5_129467 All targets in OG5_129467
Toxoplasma gondii endonuclease IV APN Get druggable targets OG5_129467 All targets in OG5_129467
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.0816 0.582
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.0816 0.582
Brugia malayi diacylglycerol acyltransferase 0.0172 0.0816 0.0807
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0013 0.0014 0.0014
Brugia malayi Hhat protein 0.0172 0.0816 0.0807
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0159 0.1054
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0135 0.0135
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0017 0.0035 0.0025
Echinococcus granulosus intermediate filament protein 0.0033 0.0114 0.0114
Echinococcus multilocularis zinc finger protein 0.1826 0.9134 0.9134
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.0037 0.0135 0.0125
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0013 0.0014 0.0003
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0172 0.0816 0.0816
Entamoeba histolytica hypothetical protein 0.0172 0.0816 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0124 0.0115
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0172 0.0816 0.0816
Entamoeba histolytica vacuolar protein sorting 26 0.0172 0.0816 0.5
Brugia malayi MBOAT family protein 0.0172 0.0816 0.0807
Echinococcus granulosus lamin dm0 0.0033 0.0114 0.0114
Loa Loa (eye worm) MBOAT family protein 0.1999 1 1
Trypanosoma brucei glycerol uptake protein, putative 0.0172 0.0816 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0046 0.0046
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0172 0.0816 0.0816
Schistosoma mansoni lamin 0.0033 0.0114 0.0114
Echinococcus granulosus geminin 0.0205 0.0979 0.0979
Loa Loa (eye worm) hypothetical protein 0.0172 0.0816 0.0806
Brugia malayi MBOAT family protein 0.0172 0.0816 0.0807
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0172 0.0816 0.0816
Brugia malayi MBOAT family protein 0.0172 0.0816 0.0807
Leishmania major glycerol uptake protein, putative 0.0172 0.0816 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0013 0.0014 0.0014
Echinococcus multilocularis voltage gated potassium channel 0.0017 0.0035 0.0035
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0093 0.0415 0.4117
Entamoeba histolytica hypothetical protein, conserved 0.0172 0.0816 0.5
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0172 0.0816 0.0816
Schistosoma mansoni hypothetical protein 0.0019 0.0046 0.0046
Schistosoma mansoni voltage-gated potassium channel 0.0053 0.0214 0.0214
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0172 0.0816 0.0806
Schistosoma mansoni voltage-gated potassium channel 0.0053 0.0214 0.0214
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0172 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0043 0.0164 0.0154
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0319 0.7181
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0013 0.0014 0.0014
Onchocerca volvulus 0.0037 0.0135 0.0475
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0159 0.1054
Brugia malayi intermediate filament protein 0.0033 0.0114 0.0104
Trypanosoma cruzi glycerol uptake protein, putative 0.0172 0.0816 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0172 0.0816 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0046 0.0036
Brugia malayi Pre-SET motif family protein 0.0252 0.1218 0.1209
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0319 0.7181
Echinococcus granulosus microtubule associated protein 2 0.0833 0.414 0.414
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0048 0.0194 0.0183
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.0033 0.0114 0.0103
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0048 0.0194 0.0184
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0014 0.0014
Onchocerca volvulus 0.0172 0.0816 0.5635
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0013 0.0014 0.0014
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.1999 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0046 0.0035
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.414 0.414
Schistosoma mansoni zinc finger protein 0.1999 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.0816 0.582
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.1999 1 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0172 0.0816 0.0816
Trichomonas vaginalis transmembrane protein nessy, putative 0.0172 0.0816 0.582
Schistosoma mansoni hypothetical protein 0.0172 0.0816 0.0816
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0172 0.0816 0.0816
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0046 0.0046
Echinococcus multilocularis sterol O acyltransferase 1 0.0172 0.0816 0.0816
Onchocerca volvulus 0.0033 0.0114 0.0313
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0172 0.0816 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0319 0.0319
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0172 0.0816 0.0816
Schistosoma mansoni voltage-gated potassium channel 0.0017 0.0035 0.0035
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0172 0.0816 0.0816
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0172 0.0816 0.0816
Echinococcus granulosus o acyltransferase membrane bound domain 0.0172 0.0816 0.0816
Echinococcus granulosus zinc finger protein 0.1826 0.9134 0.9134
Schistosoma mansoni hypothetical protein 0.0205 0.0979 0.0979
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0046 0.0046
Loa Loa (eye worm) MBOAT family protein 0.0172 0.0816 0.0806
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2434 0.2434
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0135 0.0135
Echinococcus multilocularis hyperpolarization activated cyclic 0.0013 0.0014 0.0014
Loa Loa (eye worm) hhat protein 0.0172 0.0816 0.0806
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0172 0.0816 0.0816
Echinococcus granulosus cpg binding protein 0.0037 0.0134 0.0134
Echinococcus granulosus lamin 0.0033 0.0114 0.0114
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0172 0.0816 1
Schistosoma mansoni hypothetical protein 0.0205 0.0979 0.0979
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0017 0.0035 0.0024
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0046 0.0046
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0048 0.0194 0.0194
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0157 0.0147
Echinococcus granulosus hyperpolarization activated cyclic 0.0013 0.0014 0.0014
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0013 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0015 0.0026 0.0015
Brugia malayi Cyclic-nucleotide gated cation channel 0.0013 0.0014 0.0004
Mycobacterium ulcerans endonuclease IV 0.0093 0.0415 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0029 0.0029
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0172 0.0816 0.0816
Loa Loa (eye worm) hhat protein 0.0172 0.0816 0.0806
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0032 0.0111 0.01
Schistosoma mansoni intermediate filament proteins 0.0033 0.0114 0.0114
Toxoplasma gondii endonuclease IV APN 0.0093 0.0415 0.4117
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0172 0.0816 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0046 0.0046
Onchocerca volvulus 0.0287 0.1392 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0135 0.0135
Echinococcus multilocularis GPCR, family 2 0.0019 0.0046 0.0046
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0038 0.0027
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0172 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.006 0.0253 0.0242
Brugia malayi Hypothetical 29.7 kDa protein C05D11.5 in chromosome III 0.0024 0.0072 0.0063
Echinococcus multilocularis lamin 0.0033 0.0114 0.0114
Trypanosoma cruzi glycerol uptake protein, putative 0.0172 0.0816 0.5
Loa Loa (eye worm) MBOAT family protein 0.0172 0.0816 0.0806
Toxoplasma gondii hypothetical protein 0.0172 0.0816 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0014 0.0014
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0172 0.0816 0.0806
Schistosoma mansoni hypothetical protein 0.0041 0.0157 0.0157
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0172 0.0816 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0319 0.7181
Schistosoma mansoni cpg binding protein 0.0035 0.0124 0.0124
Schistosoma mansoni lamin 0.0033 0.0114 0.0114
Echinococcus multilocularis musashi 0.0033 0.0114 0.0114
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0048 0.0194 0.0194
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0135 0.0135
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2434 0.2434
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0319 0.7181
Echinococcus granulosus voltage gated potassium channel 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0013 0.0014 0.0003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0253 0.0243
Trichomonas vaginalis porcupine, putative 0.0172 0.0816 0.582
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0013 0.0014 0.0014
Echinococcus granulosus GPCR family 2 0.0019 0.0046 0.0046
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0017 0.0035 0.0035
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0114 0.0104
Leishmania major hypothetical protein, conserved 0.0172 0.0816 1
Schistosoma mansoni voltage-gated potassium channel 0.0017 0.0035 0.0035
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0014 0.0014
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0029 0.0029
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0287 0.2232
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0124 0.0114
Brugia malayi MBOAT family protein 0.0172 0.0816 0.0807
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0172 0.0816 0.0816
Schistosoma mansoni hypothetical protein 0.0494 0.2434 0.2434
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0093 0.0415 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0046 0.0036
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0013 0.0014 0.0003
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0172 0.0816 1
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.0093 0.0415 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0157 0.0146
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0093 0.0415 0.0406
Trichomonas vaginalis set domain proteins, putative 0.0287 0.1392 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.0816 0.0806
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0013 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0172 0.0816 0.0806
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0253 0.0243
Loa Loa (eye worm) hypothetical protein 0.0019 0.0046 0.0035
Echinococcus multilocularis hyperpolarization activated cyclic 0.0013 0.0014 0.0014
Schistosoma mansoni sterol O-acyltransferase 1 0.0172 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0015 0.0026 0.0015
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0319 0.2697
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0172 0.0816 0.0816
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0253 0.0242
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0135 0.0135
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.1218 0.1208
Leishmania major glycerol uptake protein, putative 0.0172 0.0816 1
Schistosoma mansoni hypothetical protein 0.0019 0.0046 0.0046
Trypanosoma brucei glycerol uptake protein, putative 0.0172 0.0816 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0114 0.0103
Trypanosoma cruzi GUP1, putative 0.0172 0.0816 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0319 0.0319
Schistosoma mansoni cpg binding protein 0.0037 0.0134 0.0134
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0017 0.0035 0.0035
Schistosoma mansoni 60S ribosomal protein L21 0.0011 0.0005 0.0005
Brugia malayi Pre-SET motif family protein 0.0037 0.0135 0.0125
Echinococcus multilocularis cpg binding protein 0.0037 0.0134 0.0134
Leishmania major glycerol uptake protein, putative 0.0172 0.0816 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0172 0.0816 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0114 0.0103
Schistosoma mansoni hypothetical protein 0.0019 0.0046 0.0046
Trypanosoma cruzi GUP1, putative 0.0172 0.0816 0.5
Chlamydia trachomatis endonuclease IV 0.0093 0.0415 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0072 0.0062
Echinococcus multilocularis lamin dm0 0.0033 0.0114 0.0114
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0172 0.0816 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0319 0.0319
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0125 0.0125
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0172 0.0816 0.5
Leishmania major glycerol uptake protein, putative 0.0172 0.0816 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0029 0.0018
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0013 0.0014 0.0014
Leishmania major glycerol uptake protein, putative 0.0172 0.0816 1
Echinococcus granulosus sterol O acyltransferase 1 0.0172 0.0816 0.0816
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0013 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0172 0.0816 0.0806
Schistosoma mansoni cpg binding protein 0.0037 0.0134 0.0134
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0319 0.0319
Echinococcus granulosus o acyltransferase membrane bound domain 0.0172 0.0816 0.0816
Onchocerca volvulus 0.0033 0.0114 0.0313
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0172 0.0816 0.0816
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0011 0.0011
Echinococcus granulosus o acyltransferase membrane bound domain 0.0172 0.0816 0.0816
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0038 0.0028
Onchocerca volvulus 0.0035 0.0124 0.0394
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.0327 0.0327
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0013 0.0014 0.0014
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.414 0.414
Echinococcus multilocularis geminin 0.0205 0.0979 0.0979
Loa Loa (eye worm) hypothetical protein 0.0093 0.0415 0.0405
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0013 0.0014 0.0014

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.02 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 0.1122 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ] ChEMBL. No reference
Potency (functional) 0.631 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 uM PUBCHEM_BIOASSAY: Quantitative high throughput screen for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.7755 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Quantitative high throughput screen for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488774] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: HTS Assay for Compounds that Act as Enhancers of the Vanilloid Receptor 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488988] ChEMBL. No reference
Potency (functional) 13.4591 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.7101 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.715 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463097, AID463113, AID493165, AID493166, AID504806, AID504809] ChEMBL. No reference
Potency (functional) 26.8325 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 30.1313 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors for MPP8 Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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