Detailed information for compound 1294777

Basic information

Technical information
  • TDR Targets ID: 1294777
  • Name: (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl) chroman-4-one
  • MW: 349.176 | Formula: C16H13BrO4
  • H donors: 1 H acceptors: 2 LogP: 3.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)[C@@H]1Oc2ccc(cc2C(=O)[C@H]1O)Br
  • InChi: 1S/C16H13BrO4/c1-20-11-4-2-3-9(7-11)16-15(19)14(18)12-8-10(17)5-6-13(12)21-16/h2-8,15-16,19H,1H3/t15-,16+/m1/s1
  • InChiKey: JJRWSQCBQCQCGB-CVEARBPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,3S)-6-bromo-3-hydroxy-2-(3-methoxyphenyl)-4-chromanone
  • NCGC00017802-01
  • CMLD2_000261
  • CMLD3_000258
  • CMLDBU00002598

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Treponema pallidum exodeoxyribonuclease (exoA) 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
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
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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, putative 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
Plasmodium knowlesi 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
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii putative AP endonuclease-related 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Cryptosporidium parvum conserved hypothetical protein 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 mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0076 0.0441
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.0042 0.0048
Loa Loa (eye worm) hypothetical protein 0.0286 0.1681 1
Schistosoma mansoni amine oxidase 0.0217 0.1261 0.1261
Brugia malayi hypothetical protein 0.0197 0.1141 0.6782
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0017 0.0042 0.0042
Echinococcus multilocularis aryl hydrocarbon receptor 0.0015 0.0031 0.0031
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1681 0.1938
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0203 0.1196
Schistosoma mansoni cpg binding protein 0.0035 0.0149 0.0149
Schistosoma mansoni cpg binding protein 0.0037 0.0161 0.0161
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.0042 0.0042
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0.0031 0.4032
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0015 0.0031 0.017
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0017 0.0042 0.0042
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0296 0.0296
Brugia malayi CXXC zinc finger family protein 0.0035 0.0149 0.0876
Brugia malayi amine oxidase, flavin-containing family protein 0.0217 0.1261 0.7499
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.0042 0.0048
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0031 0.4032
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0076 0.5
Echinococcus granulosus single minded 2 0.0043 0.0203 0.0234
Leishmania major cytochrome p450-like protein 0.0028 0.0106 0.0616
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0017 0.0042 0.0091
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0017 0.0042 0.0042
Trichomonas vaginalis adenylate cyclase, putative 0.0015 0.0031 0.4032
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0017 0.0042 0.0042
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.0042 0.0048
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0217 0.1261 0.1261
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0076 0.0369
Schistosoma mansoni hypothetical protein 0.0058 0.0293 0.0293
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0003 0.0005
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1681 0.1681
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0106 0.0622
Echinococcus multilocularis cpg binding protein 0.0037 0.0161 0.0161
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0076 0.0076
Echinococcus multilocularis 0.0217 0.1261 0.1261
Schistosoma mansoni single-minded 0.0059 0.0296 0.0296
Loa Loa (eye worm) cytochrome P450 0.0017 0.0042 0.0237
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.1048 0.6227
Mycobacterium ulcerans oxidoreductase 0.0217 0.1261 0.1261
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0015 0.0031 0.0035
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0042 0.0091
Trypanosoma cruzi UDP-galactopyranose mutase 0.0217 0.1261 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0031 0.4032
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.0042 0.0048
Leishmania major UDP-galactopyranose mutase 0.0217 0.1261 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.0042 0.0048
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0017 0.0042 0.0091
Echinococcus granulosus lysine specific histone demethylase 1A 0.0217 0.1261 0.1454
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0017 0.0042 0.0042
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0217 0.1261 0.1261
Echinococcus granulosus lysine specific histone demethylase 1A 0.0217 0.1261 0.1454
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.0042 0.0048
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2954 0.3405
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0031 0.4032
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0017 0.0042 0.0042
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0017 0.0042 0.0042
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0076 0.0088
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0293 0.1733
Schistosoma mansoni amine oxidase 0.0217 0.1261 0.1261
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0106 0.0622
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0031 0.4032
Brugia malayi Cytochrome P450 family protein 0.0017 0.0042 0.0236
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.0042 0.0048
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0017 0.0042 0.0042
Brugia malayi hypothetical protein 0.0217 0.1261 0.7499
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0149 0.0876
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0076 0.0088
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0217 0.1261 1
Brugia malayi SWIRM domain containing protein 0.0217 0.1261 0.7499
Brugia malayi Cytochrome P450 family protein 0.0028 0.0106 0.0621
Mycobacterium leprae putative cytochrome p450 0.0017 0.0042 0.0042
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0017 0.0042 0.0042
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0076 1
Schistosoma mansoni hypothetical protein 0.0017 0.0042 0.0042
Plasmodium vivax hypothetical protein, conserved 0.0217 0.1261 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0003 0.0003
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0076 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0106 0.0622
Toxoplasma gondii exonuclease III APE 0.0023 0.0076 0.0278
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.0042 0.0048
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0217 0.1261 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.0042 0.0048
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0203 0.0203
Leishmania major cytochrome p450-like protein 0.0017 0.0042 0.0091
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0217 0.1261 1
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0015 0.0031 0.4032
Mycobacterium tuberculosis Possible oxidoreductase 0.0217 0.1261 0.1454
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0076 0.0441
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0017 0.0042 0.0042
Plasmodium falciparum protoporphyrinogen oxidase 0.0217 0.1261 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.0042 0.0048
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0015 0.0031 0.4032
Echinococcus granulosus cpg binding protein 0.0037 0.0161 0.0186
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0017 0.0042 0.0042
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.0042 0.0048
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0.0031 0.4032
Plasmodium vivax hypothetical protein, conserved 0.0217 0.1261 1
Brugia malayi hypoxia-induced factor 1 0.0182 0.1048 0.6227
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.0042 0.0048
Schistosoma mansoni survival motor neuron protein 0.0058 0.0293 0.0293
Brugia malayi hypothetical protein 0.0286 0.1681 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0076 0.5
Leishmania major cytochrome p450-like protein 0.0017 0.0042 0.0091
Echinococcus granulosus aryl hydrocarbon receptor 0.0015 0.0031 0.0035
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.0042 0.0048
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0042 0.0091
Brugia malayi cytochrome P450 0.0017 0.0042 0.0236
Mycobacterium ulcerans dehydrogenase 0.0217 0.1261 0.1261
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0076 1
Schistosoma mansoni ap endonuclease 0.0023 0.0076 0.0076
Brugia malayi Cytochrome P450 family protein 0.0028 0.0106 0.0621
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0217 0.1261 0.1261
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0017 0.0042 0.0042
Brugia malayi PAS domain containing protein 0.0059 0.0296 0.1751
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0339 0.2409
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0003 0.0003
Echinococcus multilocularis 0.0017 0.0042 0.0042
Onchocerca volvulus 0.0043 0.0203 0.14
Schistosoma mansoni cytochrome P450 0.0017 0.0042 0.0042
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0017 0.0042 0.0042
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0106 0.0616
Onchocerca volvulus 0.0035 0.0149 0.0963
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0017 0.0042 0.0042
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1431 0.8676 1
Onchocerca volvulus 0.0217 0.1261 1
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0017 0.0042 0.0042
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.0042 0.0048
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0203 0.0203
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0017 0.0042 0.0042
Onchocerca volvulus 0.0058 0.0293 0.2133
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0076 0.5309
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0076 1
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0106 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0015 0.0031 0.0031
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0076 0.0369
Schistosoma mansoni ap endonuclease 0.0023 0.0076 0.0076
Echinococcus granulosus protoporphyrinogen oxidase 0.1431 0.8676 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Toxoplasma gondii histone lysine-specific demethylase 0.0217 0.1261 0.9895
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0017 0.0042 0.0042
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.0042 0.0048
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.0042 0.0048
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.0042 0.0048
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.0042 0.0048
Mycobacterium leprae Possible regulatory protein 0.0015 0.0031 0.0031
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0015 0.0031 0.017
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0106 0.0616
Mycobacterium ulcerans monoamine oxidase 0.0217 0.1261 0.1261
Mycobacterium tuberculosis Conserved hypothetical protein 0.0217 0.1261 0.1454
Loa Loa (eye worm) hypothetical protein 0.0197 0.1141 0.6783
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0017 0.0042 0.0042
Trypanosoma cruzi UDP-galactopyranose mutase 0.0217 0.1261 1
Schistosoma mansoni hypothetical protein 0.0494 0.2954 0.2954
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0217 0.1261 0.1261
Loa Loa (eye worm) hypothetical protein 0.0217 0.1261 0.7499
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0387 0.0387
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.0042 0.0048
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0106 0.0106
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2954 0.2954
Schistosoma mansoni cpg binding protein 0.0037 0.0161 0.0161
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0219 0.1274 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0031 0.4032
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0017 0.0042 0.0042
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0217 0.1261 1
Brugia malayi Cytochrome P450 family protein 0.0063 0.0323 0.1912
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0017 0.0042 0.0042
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0076 0.0369
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0323 0.1913
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.0042 0.0048
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.0042 0.0048
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0.0031 0.4032

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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 2.511886432 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) = 3.16227766 uM 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) = 3.16227766 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) = 6.309573445 uM 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
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (ADMET) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (binding) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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