Detailed information for compound 1280516

Basic information

Technical information
  • TDR Targets ID: 1280516
  • Name: [6-(4-bromophenyl)-7-methyl-1-oxo-4,6,7,8,9,9 a-hexahydro-3H-pyrido[1,6-d][1,4]oxazin-3-yl] methyl 4-methylbenzenesulfonate
  • MW: 508.425 | Formula: C23H26BrNO5S
  • H donors: 0 H acceptors: 3 LogP: 4.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1OC(=O)C2N(C1)C(C(CC2)C)c1ccc(cc1)Br
  • InChi: 1S/C23H26BrNO5S/c1-15-3-10-20(11-4-15)31(27,28)29-14-19-13-25-21(23(26)30-19)12-5-16(2)22(25)17-6-8-18(24)9-7-17/h3-4,6-11,16,19,21-22H,5,12-14H2,1-2H3
  • InChiKey: ZYDDNRNLNLHSNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methylbenzenesulfonic acid [6-(4-bromophenyl)-7-methyl-1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,6-d][1,4]oxazin-3-yl]methyl ester
  • 4-methylbenzenesulfonic acid [6-(4-bromophenyl)-1-keto-7-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,6-d][1,4]oxazin-3-yl]methyl ester
  • NCGC00090315-01
  • NCGC00090316-01
  • NCGC00090316-02

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta 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 APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
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 mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Mycobacterium ulcerans aldehyde dehydrogenase 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:K10772 AP endonuclease 2, putative 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:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi exodeoxyribonuclease III family protein 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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 gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania donovani apurinic/apyrimidinic endonuclease-redox 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
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni ap endonuclease 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
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
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
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0553 0.0553
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.1006 0.1006
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.0553 0.0553
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5765 0.5765
Brugia malayi P38 map kinase family protein 2 0.1227 0.8564 0.8564
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.0308 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.036 0.036
Entamoeba histolytica hypothetical protein 0.0028 0.0039 0.0039
Echinococcus granulosus hexokinase 0.1429 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0288 0.0288
Echinococcus multilocularis mitogen activated protein kinase 11 0.1227 0.8564 0.8564
Loa Loa (eye worm) hexokinase 0.0896 0.6213 0.6213
Loa Loa (eye worm) hexokinase 0.1429 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.036 0.036
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.036 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5765 0.5765
Schistosoma mansoni hexokinase 0.1429 1 1
Echinococcus multilocularis hexokinase 0.1429 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.036 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.036 0.036
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1006 0.1006
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.036 0.036
Onchocerca volvulus 0.1429 1 1
Toxoplasma gondii hexokinase 0.1429 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0.0039 0.0039
Leishmania major hexokinase, putative 0.1429 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0066 0.0308 0.0308
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.036 0.036
Echinococcus granulosus mitogen activated protein kinase 14 0.1227 0.8564 0.8564
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0039 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.036 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.036 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.1227 0.8564 0.8564
Brugia malayi MAP kinase sur-1 0.0066 0.0308 0.0308
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.1227 0.8564 0.8564
Schistosoma mansoni hypothetical protein 0.0152 0.092 0.092
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0454 0.3069 0.3069
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1227 0.8564 0.8564
Giardia lamblia Kinase, CMGC MAPK 0.0066 0.0308 1
Entamoeba histolytica hexokinase 2 0.1429 1 1
Trypanosoma brucei hexokinase 0.1429 1 1
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0035 0.0035
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0039 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0066 0.0308 0.0308
Loa Loa (eye worm) hypothetical protein 0.01 0.0553 0.0553
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0035 0.0035
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0066 0.0308 0.0308
Trypanosoma brucei hexokinase, putative 0.1429 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.0308 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.1227 0.8564 0.8564
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5765 0.5765
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0039 0.0039
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0553 0.0553
Brugia malayi Hexokinase family protein 0.0896 0.6213 0.6213
Brugia malayi Hexokinase family protein 0.0442 0.2983 0.2983
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0039 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0039 0.1092
Brugia malayi Cytochrome P450 family protein 0.0063 0.0288 0.0288
Loa Loa (eye worm) hexokinase type II 0.1429 1 1
Plasmodium falciparum hexokinase 0.1429 1 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.3069 0.3069
Echinococcus granulosus mitogen activated protein kinase 0.0066 0.0308 0.0308
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0035 0.0035
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0039 0.0039
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.092 0.092
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0066 0.0308 0.0308
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0066 0.0308 0.0308
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0035 0.0035
Echinococcus granulosus mitogen activated protein kinase 11 0.1227 0.8564 0.8564
Onchocerca volvulus Hexokinase homolog 0.0896 0.6213 0.5992
Treponema pallidum hexokinase (hxk) 0.1429 1 1
Trypanosoma cruzi hexokinase, putative 0.1429 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0066 0.0308 0.0308
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0035 0.0035
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.0308 1
Trypanosoma cruzi hexokinase, putative 0.1429 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.1227 0.8564 0.8564
Brugia malayi Cytochrome P450 family protein 0.0028 0.0035 0.0035
Onchocerca volvulus 0.0896 0.6213 0.5992
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1006 0.1006
Loa Loa (eye worm) hexokinase 0.1429 1 1
Trypanosoma brucei protein kinase, putative 0.0066 0.0308 0.0308
Brugia malayi Hexokinase family protein 0.1429 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0035 0.0981
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0.0039 0.0039
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0066 0.0308 0.0308
Echinococcus granulosus hexokinase 0.1429 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1828 0.1828
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0066 0.0308 0.0308
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.0308 0.0308
Trypanosoma brucei hexokinase 0.1429 1 1
Brugia malayi hexokinase type II 0.0454 0.3069 0.3069
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.0308 0.0308
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1227 0.8564 0.8564
Echinococcus multilocularis hexokinase type 2 0.1429 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.092 0.092
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.036 0.036
Plasmodium vivax hexokinase, putative 0.1429 1 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.0035 0.0035
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0039 0.0039
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.0308 0.0308
Echinococcus multilocularis hexokinase 0.1429 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.1227 0.8564 0.8564
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0553 0.0553
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.0308 1
Leishmania major cytochrome p450-like protein 0.0028 0.0035 0.0035
Leishmania major hexokinase, putative 0.1429 1 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0039 0.1092
Onchocerca volvulus 0.1429 1 1
Loa Loa (eye worm) hexokinase 0.0442 0.2983 0.2983
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0066 0.0308 0.0308
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0066 0.0308 0.0308
Echinococcus granulosus hexokinase type 2 0.1429 1 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.1828 0.1828
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0035 0.0035
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.1227 0.8564 0.8564
Onchocerca volvulus 0.1429 1 1
Echinococcus multilocularis hexokinase 0.1429 1 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0039 0.1092
Echinococcus granulosus hexokinase 0.1429 1 1
Loa Loa (eye worm) hypothetical protein 0.0975 0.6769 0.6769
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0039 0.0039
Entamoeba histolytica hexokinase 1 0.1429 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0007 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 1 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) = 2.5119 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 (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 (functional) = 2.8184 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 (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 Activators of Cytochrome P450 3A4. (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 (ADMET) = 3.1623 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 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) = 3.9811 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) 4.4668 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 of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.