Detailed information for compound 1189896

Basic information

Technical information
  • TDR Targets ID: 1189896
  • Name: [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-d imethylmorpholin-4-yl)-3-hydroxy-10,13-dimeth yl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl]-2 -oxoethyl] acetate
  • MW: 503.671 | Formula: C29H45NO6
  • H donors: 1 H acceptors: 4 LogP: 3.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOC(C1)(C)C
  • InChi: 1S/C29H45NO6/c1-17(31)35-15-25(34)21-9-8-20-19-7-6-18-12-23(32)22(30-10-11-36-27(2,3)16-30)13-28(18,4)26(19)24(33)14-29(20,21)5/h18-23,26,32H,6-16H2,1-5H3/t18-,19-,20-,21+,22-,23-,26+,28-,29-/m0/s1
  • InChiKey: ACFYBJGWEVKCMA-WEADCSOTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
  • acetic acid [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethyl-4-morpholinyl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • acetic acid [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-11-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
  • [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0141 0.0075 0.6125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0025 0.0392
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0052 0.0024 0.1888
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.0019 0.158
Onchocerca volvulus Huntingtin homolog 0.0119 0.0062 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.0006 0.3078
Loa Loa (eye worm) hypothetical protein 0.0119 0.0062 0.505
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0028 0.001 0.0148
Toxoplasma gondii histone lysine methyltransferase SET1 0.0179 0.0097 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0025 0.0927
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0034 0.003
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0007 0.0246
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0001 0.001
Loa Loa (eye worm) hypothetical protein 0.0027 0.0009 0.0701
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0011 0.3835
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0004 0.0293
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0007 0.0494
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0004 0.0058
Brugia malayi Cation transporter family protein 0.0023 0.0007 0.0494
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.0007 0.0494
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0018 0.0279
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0011 0.3306
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0015 0.1132
Echinococcus granulosus lamin 0.0058 0.0027 0.0428
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0007 0.0243
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.0007 0.0494
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0007 0.1209
Onchocerca volvulus 0.0023 0.0007 0.0978
Brugia malayi Inositol-1 0.0044 0.0019 0.1497
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0025 0.0392
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0007 0.0002
Echinococcus granulosus neuropeptide s receptor 0.1084 0.0622 1
Entamoeba histolytica hypothetical protein 0.0042 0.0018 0.9488
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.0007 0.0494
Onchocerca volvulus 0.0058 0.0027 0.4308
Echinococcus multilocularis dna polymerase eta 0.0052 0.0024 0.0371
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0018 0.0279
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0011 1
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0012 0.0001 0.0022
Schistosoma mansoni hypothetical protein 0.0475 0.0269 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.0007 0.0097
Schistosoma mansoni inositol monophosphatase 0.0044 0.0019 0.0703
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0011 1
Brugia malayi hypothetical protein 0.0119 0.0062 0.505
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.0007 0.0246
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0004 0.0058
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0004 0.0058
Echinococcus multilocularis lamin 0.0058 0.0027 0.0428
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.0012 0.0898
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0034 0.0544
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Echinococcus granulosus intermediate filament protein 0.0058 0.0027 0.0428
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0007 0.0097
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Entamoeba histolytica hypothetical protein 0.0042 0.0018 0.9488
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Echinococcus granulosus dnaJ subfamily B 0.0475 0.0269 0.4316
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0019 1
Schistosoma mansoni lamin 0.0058 0.0027 0.1011
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0034 0.0028
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0223 0.0123 1
Schistosoma mansoni hypothetical protein 0.0042 0.0018 0.0667
Loa Loa (eye worm) hypothetical protein 0.0223 0.0123 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0004 0.0058
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0004 0.0058
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0004 0.079
Leishmania major DNA polymerase eta, putative 0.0037 0.0015 0.3489
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0004 0.0058
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0007 0.0096
Loa Loa (eye worm) intermediate filament protein 0.0058 0.0027 0.2176
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0034 0.0544
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0025 0.0392
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0007 0.0097
Brugia malayi cytoplasmic intermediate filament protein 0.0031 0.0012 0.0898
Trypanosoma cruzi DNA polymerase eta, putative 0.0052 0.0024 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0034 0.0028
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.0019 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0004 0.0155
Echinococcus granulosus dna polymerase eta 0.0052 0.0024 0.0371
Onchocerca volvulus 0.0023 0.0007 0.0978
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0023 0.0007 0.0266
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0007 0.3388
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0071 0.0034 0.0545
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0019 0.7544
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0948 0.0543 0.8728
Onchocerca volvulus 0.0023 0.0007 0.0978
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0004 0.0293
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.0075 0.6125
Echinococcus multilocularis lamin dm0 0.0058 0.0027 0.0428
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.0007 0.0494
Schistosoma mansoni cpg binding protein 0.01 0.0051 0.1914
Brugia malayi latrophilin 2 splice variant baaae 0.0153 0.0082 0.6653
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0007 0.0097
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0019 0.0294
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0018 0.0667
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0071 0.0034 0.0545
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0029 0.001 0.0159
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.0007 0.0097
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0007 0.0097
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0007 0.1904
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0007 0.0243
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.0006 0.3078
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.0007 0.0106
Brugia malayi hypothetical protein 0.0019 0.0005 0.0325
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0028 0.001 0.0148
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0019 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.0007 0.0494
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.0007 0.0494
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0025 0.0392
Echinococcus granulosus cpg binding protein 0.01 0.0051 0.0818
Echinococcus granulosus dna polymerase kappa 0.0022 0.0007 0.0096
Leishmania major DNA polymerase eta, putative 0.0052 0.0024 0.6452
Brugia malayi CXXC zinc finger family protein 0.0095 0.0048 0.3904
Loa Loa (eye worm) latrophilin receptor protein 2 0.0071 0.0034 0.277
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.0007 0.0494
Onchocerca volvulus 0.0023 0.0007 0.0978
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0007 0.0486
Schistosoma mansoni hypothetical protein 0.0071 0.0034 0.1282
Entamoeba histolytica hypothetical protein 0.0042 0.0018 0.9488
Loa Loa (eye worm) hypothetical protein 0.0071 0.0034 0.277
Schistosoma mansoni hypothetical protein 0.0013 0.0001 0.0045
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.0007 0.0246
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0025 0.1991
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0007 0.1209
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0071 0.0034 0.0545
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0007 0.0246
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0007 0.0097
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Schistosoma mansoni hypothetical protein 0.0071 0.0034 0.1282
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0019 0.7738
Leishmania major hypothetical protein, conserved 0.0029 0.0011 0.2133
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0015 0.5407
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Loa Loa (eye worm) LGC-31 protein 0.0023 0.0007 0.0494
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.0016 0.0012
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0007 0.1209
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0034 0.128
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0011 0.0692
Brugia malayi hypothetical protein 0.0029 0.0011 0.082
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.0007 0.0494
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0004 0.3926
Brugia malayi hypothetical protein 0.0042 0.0018 0.1417
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.0007 0.0246
Giardia lamblia DINP protein human, muc B family 0.0022 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0062 0.505
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0052 0.0024 0.1888
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Loa Loa (eye worm) hypothetical protein 0.0028 0.001 0.0752
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0034 0.0028
Mycobacterium ulcerans histidinol dehydrogenase 1.7266 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0004 0.079
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.0007 0.0097
Echinococcus multilocularis neuropeptide receptor A26 0.1084 0.0622 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0019 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0034 0.128
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0034 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.0007 0.0097
Schistosoma mansoni DNA polymerase eta 0.0052 0.0024 0.0881
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.0007 0.0494
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0019 1
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0007 0.0096
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0029 0.001 0.0159
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0007 0.0096
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Leishmania major DNA polymerase kappa, putative 0.0022 0.0007 0.078
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.0007 0.0494
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.0007 0.0106
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0012 0.0001 0.0022
Loa Loa (eye worm) hypothetical protein 0.0153 0.0082 0.6653
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.0007 0.0097
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.0007 0.0097
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0007 0.0097
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0007 0.3457
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Loa Loa (eye worm) hypothetical protein 0.0029 0.0011 0.082
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Schistosoma mansoni inositol monophosphatase 0.0044 0.0019 0.0703
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.0075 0.6125
Brugia malayi Calcitonin receptor-like protein seb-1 0.0223 0.0123 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0001 0.0052
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Loa Loa (eye worm) CXXC zinc finger family protein 0.0095 0.0048 0.3904
Echinococcus granulosus nAChR subunit 0.0023 0.0007 0.0097
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0007 0.0097
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0034 0.3245
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0001 0.001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.0007 0.0494
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0007 0.0097
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.0007 0.0106
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0006 0.3078
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Echinococcus multilocularis nAChR subunit 0.0023 0.0007 0.0097
Schistosoma mansoni hypothetical protein 0.0071 0.0034 0.1282
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0007 0.1904
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0058 0.0027 0.2176
Brugia malayi Cation transporter family protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0027 0.0009 0.0701
Loa Loa (eye worm) hypothetical protein 0.0058 0.0027 0.2176
Echinococcus granulosus neuropeptide receptor A26 0.1084 0.0622 1
Brugia malayi isocitrate dehydrogenase 0.0018 0.0004 0.0293
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0007 0.0246
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.0006 0.3078
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0007 0.0486
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0007 0.0494
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Schistosoma mansoni mixed-lineage leukemia protein mll 0.02 0.011 0.4083
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.0007 0.0494
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0019 1
Onchocerca volvulus 0.0058 0.0027 0.4308
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0057 0.0027 0.2125
Brugia malayi Intermediate filament tail domain containing protein 0.0058 0.0027 0.2176
Onchocerca volvulus 0.0095 0.0048 0.7732
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0007 0.1209
Echinococcus multilocularis musashi 0.0058 0.0027 0.0428
Echinococcus multilocularis cpg binding protein 0.01 0.0051 0.0818
Entamoeba histolytica hypothetical protein 0.0012 0.0001 0.0311
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0007 0.078
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0019 0.7544
Brugia malayi Cation transporter family protein 0.0023 0.0007 0.0494
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0007 0.1904
Echinococcus granulosus lamin dm0 0.0058 0.0027 0.0428
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.0007 0.0494
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0223 0.0123 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.0007 0.0106
Trichomonas vaginalis helicase, putative 0.0021 0.0006 0.3078
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0011 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0071 0.0034 0.0545
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0007 0.0097
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0019 0.4867
Brugia malayi intermediate filament protein 0.0058 0.0027 0.2176
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0007 0.0494
Schistosoma mansoni hypothetical protein 0.0071 0.0034 0.1282
Schistosoma mansoni cpg binding protein 0.0095 0.0048 0.1798
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.0007 0.0494
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0011 0.3306
Entamoeba histolytica hypothetical protein 0.0042 0.0018 0.9488
Onchocerca volvulus 0.0023 0.0007 0.0978
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0025 0.0927
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0007 0.0002
Loa Loa (eye worm) inositol-1 0.0044 0.0019 0.1497
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0007 0.1904
Echinococcus multilocularis neuropeptide s receptor 0.1084 0.0622 1
Onchocerca volvulus Putative nachr subunit 0.0023 0.0007 0.0978
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Echinococcus multilocularis GPCR, family 2 0.0071 0.0034 0.0545
Echinococcus multilocularis dnaJ subfamily B 0.0475 0.0269 0.4316
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0019 0.0294
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.0007 0.0097
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0071 0.0034 0.277
Schistosoma mansoni neurotransmitter gated ion channel 0.0012 0.0001 0.0022
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.0007 0.0097
Loa Loa (eye worm) histone methyltransferase 0.0029 0.001 0.081
Trypanosoma brucei DNA polymerase eta, putative 0.0052 0.0024 1
Schistosoma mansoni lamin 0.0058 0.0027 0.1011
Schistosoma mansoni hypothetical protein 0.0153 0.0082 0.3048
Onchocerca volvulus Huntingtin homolog 0.0119 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0025 0.1991
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0025 0.0927
Schistosoma mansoni intermediate filament proteins 0.0058 0.0027 0.1011
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0007 0.0097
Schistosoma mansoni cpg binding protein 0.01 0.0051 0.1914
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0007 0.0494
Onchocerca volvulus 0.0023 0.0007 0.0978
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0007 0.0097
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0007 0.0494
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Echinococcus granulosus GPCR family 2 0.0071 0.0034 0.0545
Loa Loa (eye worm) hypothetical protein 0.0023 0.0007 0.0494
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 1.7266 1 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.0007 0.0097
Brugia malayi Latrophilin receptor protein 2 0.0071 0.0034 0.277
Trypanosoma brucei unspecified product 0.0022 0.0007 0.1904
Brugia malayi F/Y-rich N-terminus family protein 0.0029 0.001 0.0792
Schistosoma mansoni nAChR subunit 0.0023 0.0007 0.0246
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0007 0.3388

Activities

Activity type Activity value Assay description Source Reference
HD50 (functional) = 21.1 uM kg-1 Hypnotic dose was determined by observing loss of righting reflex for a minimum period of 30 sec in 50% of treated mice after i.v. administration. ChEMBL. 9171876
IC50 (binding) = 951 nM The concentration of the compound required to inhibit 50% of binding of [35S]-TBPS to Gamma-aminobutyric-acid A receptor to rat whole brain membranes. ChEMBL. 9171876
POT (functional) = 1300 nM Concentration required to potentiate GABA-evoked currents in voltage-clamped bovine chromaffin cells by 300% ChEMBL. 9171876

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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