Detailed information for compound 1311796

Basic information

Technical information
  • TDR Targets ID: 1311796
  • Name: butyl [(1,1-dioxothiolan-3-yl)-methylamino]me thanedithioate
  • MW: 281.458 | Formula: C10H19NO2S3
  • H donors: 0 H acceptors: 2 LogP: 2.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCSC(=S)N(C1CCS(=O)(=O)C1)C
  • InChi: 1S/C10H19NO2S3/c1-3-4-6-15-10(14)11(2)9-5-7-16(12,13)8-9/h9H,3-8H2,1-2H3
  • InChiKey: YFEXIWZEMKUNSS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • butyl [(1,1-dioxothiolan-3-yl)-methyl-amino]methanedithioate
  • [(1,1-dioxo-3-thiolanyl)-methylamino]methanedithioic acid butyl ester
  • [(1,1-diketothiolan-3-yl)-methyl-amino]methanedithioic acid butyl ester
  • MLS000573355
  • SMR000194857
  • butyl (1,1-dioxidotetrahydro-3-thienyl)methyldithiocarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0022 0.0346 0.9298
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) PDE1B protein 0.0022 0.0346 0.0346
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0373 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0373 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Leishmania major hypothetical protein, conserved 0.0022 0.0346 0.6608
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0373 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0022 0.0346 0.9298
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0022 0.0346 0.0346
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0373 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0022 0.0346 0.6608
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0022 0.0346 0.9298
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0021 0.0295 0.0295
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0373 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0022 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0022 0.0346 0.0346
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0373 1
Leishmania major hypothetical protein, conserved 0.0022 0.0346 0.6608
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0022 0.0346 0.9298
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) hypothetical protein 0.0021 0.0295 0.0295
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0022 0.0346 0.6608
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0373 0.0373
Brugia malayi Cytochrome P450 family protein 0.0055 0.1504 0.1504
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0022 0.0346 0.0346
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0021 0.0295 0.7929
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) hypothetical protein 0.0022 0.0346 0.0346
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) hypothetical protein 0.0022 0.0346 0.0346
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0373 1
Brugia malayi PAS domain containing protein 0.0021 0.0295 0.0295
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0022 0.0346 0.9298
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0022 0.0346 0.9298
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0373 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0021 0.0295 0.7929
Mycobacterium leprae Possible regulatory protein 0.0021 0.0295 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0022 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0021 0.0295 0.0295
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0022 0.0346 0.9298
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0022 0.0346 0.9298
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0022 0.0346 0.9298
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0022 0.0346 0.0346
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis aryl hydrocarbon receptor 0.0021 0.0295 0.7929
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0022 0.0346 0.9298
Brugia malayi hypothetical protein 0.0021 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0272 0.9221 0.9221
Echinococcus granulosus aryl hydrocarbon receptor 0.0021 0.0295 0.7929
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0022 0.0346 0.9298
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0022 0.0346 0.9298
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0373 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0373 0.0373
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0022 0.0346 0.9298
Loa Loa (eye worm) hypothetical protein 0.0294 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0346 0.6608
Onchocerca volvulus 0.0021 0.0295 1
Schistosoma mansoni ap endonuclease 0.0023 0.0373 0.0373
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0373 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0373 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Schistosoma mansoni single-minded 0.0021 0.0295 0.0295
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0021 0.0295 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0373 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0373 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0373 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0346 0.6608
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0373 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0346 0.6608
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0022 0.0346 0.9298
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0294 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.1504 0.1504
Loa Loa (eye worm) hypothetical protein 0.0272 0.9221 0.9221
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0022 0.0346 0.9298
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Schistosoma mansoni aryl hydrocarbon receptor 0.0021 0.0295 0.0295
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0022 0.0346 0.6608
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0373 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0373 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Loa Loa (eye worm) hypothetical protein 0.0272 0.9221 0.9221
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0022 0.0346 0.0346
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0346 0.6608
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0022 0.0346 0.9298
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0022 0.0346 0.0346
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0346 0.6608
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0022 0.0346 0.0346
Schistosoma mansoni ap endonuclease 0.0023 0.0373 0.0373
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0294 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0346 0.6608

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 17.7827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.01 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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.
 
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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