Detailed information for compound 20956

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.428 | Formula: C21H25NO4
  • H donors: 1 H acceptors: 2 LogP: 2.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN1CC[C@@]23[C@@]4(C1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)OCC
  • InChi: 1S/C21H25NO4/c1-3-10-22-11-9-20-17-13-5-6-14(23)18(17)26-19(20)15(24)7-8-21(20,25-4-2)16(22)12-13/h3,5-6,16,19,23H,1,4,7-12H2,2H3/t16?,19-,20-,21+/m0/s1
  • InChiKey: GFVVFDWQEIJFDF-GSPFLADASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Opioid receptor 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 thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.2 %
Echinococcus granulosus tm gpcr rhodopsin Opioid receptor   372 aa 334 aa 22.5 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Opioid receptor   372 aa 331 aa 21.4 %
Onchocerca volvulus Opioid receptor   372 aa 344 aa 22.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Opioid receptor   372 aa 366 aa 22.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Opioid receptor   372 aa 353 aa 29.2 %
Echinococcus granulosus allatostatin A receptor Opioid receptor   372 aa 302 aa 27.8 %
Loa Loa (eye worm) neuropeptide F receptor Opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi GnHR receptor homolog Opioid receptor   372 aa 313 aa 18.5 %
Onchocerca volvulus Opioid receptor   372 aa 316 aa 26.9 %
Onchocerca volvulus Opioid receptor   372 aa 349 aa 22.1 %
Brugia malayi ORL1-like opioid receptor Opioid receptor   372 aa 300 aa 24.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Opioid receptor   372 aa 353 aa 21.0 %
Echinococcus multilocularis allatostatin A receptor Opioid receptor   372 aa 302 aa 28.5 %
Onchocerca volvulus Opioid receptor   372 aa 386 aa 22.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Opioid receptor   372 aa 320 aa 25.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Opioid receptor   372 aa 315 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis guanylate cyclase, putative 0.0013 0.0011 0.0021
Brugia malayi isocitrate dehydrogenase 0.0016 0.002 0.002
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.0445
Leishmania major C-8 sterol isomerase-like protein 0.0217 0.0604 1
Schistosoma mansoni glutaminase 0.0271 0.0758 0.0758
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.002 0.0211
Brugia malayi Carboxylesterase family protein 0.0585 0.1669 0.1669
Loa Loa (eye worm) acetylcholinesterase 1 0.3461 1 1
Onchocerca volvulus 0.0585 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0011 0.0011
Brugia malayi hypothetical protein 0.0019 0.003 0.003
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.0445
Brugia malayi Carboxylesterase family protein 0.3461 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Brugia malayi PXA domain containing protein 0.0019 0.003 0.003
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0036 0.0171
Echinococcus granulosus axis inhibition protein axin 0.0019 0.003 0.003
Entamoeba histolytica hypothetical protein 0.0019 0.003 0.0277
Echinococcus multilocularis lamin 0.0027 0.0052 0.0052
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.002 0.0211
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0149 0.0149
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0017 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0051 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0161 0.0443 0.0443
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.006 0.006
Trichomonas vaginalis adenylate cyclase, putative 0.0013 0.0011 0.0021
Onchocerca volvulus 0.0027 0.0052 0.0248
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0217 0.0604 0.0604
Echinococcus granulosus expressed protein 0.0369 0.1045 0.1045
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Entamoeba histolytica hypothetical protein 0.0019 0.003 0.0277
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0384 0.2208
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.002 0.002
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3461 1 1
Onchocerca volvulus 0.0585 0.1669 1
Treponema pallidum fructose-bisphosphate aldolase 0.0289 0.0812 0.5
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0019 0.003 0.003
Schistosoma mansoni regulator of G protein signaling 0.0019 0.003 0.003
Echinococcus granulosus bloom syndrome protein 0.0021 0.0036 0.0036
Trypanosoma brucei C-8 sterol isomerase, putative 0.0217 0.0604 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0011 0.5
Loa Loa (eye worm) carboxylesterase 0.0585 0.1669 0.1669
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.002 0.002
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0585 0.1669 0.1669
Schistosoma mansoni axis inhibition protein axin 0.0019 0.003 0.003
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0011 0.0011
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0028 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.002 0.0211
Brugia malayi hypothetical protein 0.0585 0.1669 0.1669
Schistosoma mansoni axis inhibition protein axin 0.0019 0.003 0.003
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0052 0.0052
Schistosoma mansoni BC026374 protein (S09 family) 0.0585 0.1669 0.1669
Brugia malayi Pre-SET motif family protein 0.003 0.006 0.006
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0114 0.0114
Echinococcus multilocularis para nitrobenzyl esterase 0.0585 0.1669 0.1669
Mycobacterium ulcerans glutaminase 0.0271 0.0758 0.4277
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0149 0.0149
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0016 0.0016
Brugia malayi glutaminase DH11.1 0.0271 0.0758 0.0758
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.0406 0.0406
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.003 0.003
Onchocerca volvulus 0.003 0.006 0.0298
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.003 0.003
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.002 0.0889
Brugia malayi hypothetical protein 0.0019 0.003 0.003
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Echinococcus multilocularis musashi 0.0027 0.0052 0.0052
Trichomonas vaginalis guanylate cyclase, putative 0.0013 0.0011 0.0021
Schistosoma mansoni lamin 0.0027 0.0052 0.0052
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.002 0.002
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0019 0.003 0.003
Echinococcus multilocularis BC026374 protein (S09 family) 0.0585 0.1669 0.1669
Echinococcus multilocularis regulator of G protein signaling 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0012 0.0011 0.0011
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.002 0.0211
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.006 0.4054
Brugia malayi Isocitrate dehydrogenase 0.0016 0.002 0.002
Mycobacterium ulcerans carboxylesterase, LipT 0.0585 0.1669 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0057 0.0057
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0016 0.0016
Brugia malayi PAS domain containing protein 0.0048 0.0114 0.0114
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0585 0.1669 0.1669
Brugia malayi hypothetical protein 0.0161 0.0443 0.0443
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0013 0.0011 0.0021
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.002 0.1347
Echinococcus multilocularis expressed protein 0.0369 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.003 0.003
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0011 0.006
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0013 0.0011 0.0021
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Brugia malayi Regulator of G protein signaling domain containing protein 0.0019 0.003 0.003
Brugia malayi regulator of G-protein signaling rgs-7 0.0019 0.003 0.003
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.002 0.002
Trichomonas vaginalis spcc417.12 protein, putative 0.0585 0.1669 1
Echinococcus multilocularis acetylcholinesterase 0.3461 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.3461 1 1
Onchocerca volvulus 0.0585 0.1669 1
Schistosoma mansoni regulator of G protein signaling 0.0019 0.003 0.003
Loa Loa (eye worm) RecQ helicase 0.0021 0.0036 0.0036
Schistosoma mansoni lamin 0.0027 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0585 0.1669 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.003 0.003
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0011 0.0011
Loa Loa (eye worm) glutaminase 0.0271 0.0758 0.0758
Schistosoma mansoni single-minded 0.0048 0.0114 0.0114
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.0812 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0149 0.2368
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0011 0.0021
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0585 0.1669 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.0812 1
Leishmania major protein kinase, putative 0.0013 0.0011 0.006
Schistosoma mansoni hypothetical protein 0.0168 0.046 0.046
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.002 0.0211
Echinococcus multilocularis acetylcholinesterase 0.3461 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0016 0.105
Brugia malayi hypoxia-induced factor 1 0.0149 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0052 0.0052
Brugia malayi Carboxylesterase family protein 0.0585 0.1669 0.1669
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0011 0.006
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0217 0.0604 0.0604
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0019 0.003 0.003
Loa Loa (eye worm) RGS-3 protein 0.0019 0.003 0.003
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0011 0.006
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0149 1
Echinococcus multilocularis neuroligin 0.0585 0.1669 0.1669
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.002 0.002
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0036 0.0171
Loa Loa (eye worm) hypothetical protein 0.0013 0.0012 0.0012
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0585 0.1669 0.1669
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0011 0.006
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Schistosoma mansoni hypothetical protein 0.0168 0.046 0.046
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0149 0.0781
Schistosoma mansoni gliotactin 0.0585 0.1669 0.1669
Echinococcus granulosus carboxylesterase 5A 0.3461 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.000000000011498 0.00000000077277
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Loa Loa (eye worm) carboxylesterase 0.0585 0.1669 0.1669
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Echinococcus multilocularis regulator of G protein signaling 3 0.0019 0.003 0.003
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.003 0.003
Entamoeba histolytica hypothetical protein 0.0019 0.003 0.0277
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.0445
Onchocerca volvulus 0.0585 0.1669 1
Echinococcus granulosus lamin dm0 0.0027 0.0052 0.0052
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0036 0.0036
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0012 0.0012
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0384 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0585 0.1669 0.1669
Echinococcus multilocularis Regulator of G protein signaling 20 0.0019 0.003 0.003
Leishmania major protein kinase, putative 0.0013 0.0011 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.006 0.006
Onchocerca volvulus 0.0585 0.1669 1
Schistosoma mansoni regulator of G protein signaling 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.002 0.7034
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.003
Echinococcus multilocularis geminin 0.0168 0.046 0.046
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0011 0.0021
Echinococcus granulosus beta-adrenergic receptor kinase 0.0019 0.003 0.003
Trichomonas vaginalis set domain proteins, putative 0.0234 0.0654 0.389
Echinococcus granulosus acetylcholinesterase 0.3461 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0019 0.003 0.003
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.003 0.003
Echinococcus granulosus neuroligin 0.0585 0.1669 0.1669
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0011 0.0011
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.003 0.003
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.002 0.1347
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0011 0.006
Mycobacterium tuberculosis Carboxylesterase LipT 0.0585 0.1669 1
Brugia malayi regulator of G-protein signaling egl-10 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.003 0.006 0.006
Brugia malayi A-kinase anchor protein 10, precursor 0.0019 0.003 0.003
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0078 0.0078
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0011 0.0011
Giardia lamblia Fructose-bisphosphate aldolase 0.0289 0.0812 1
Loa Loa (eye worm) glutaminase 2 0.0271 0.0758 0.0758
Loa Loa (eye worm) hypothetical protein 0.0027 0.0052 0.0052
Schistosoma mansoni neuroligin 3 (S09 family) 0.0585 0.1669 0.1669
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0019 0.003 0.003
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.006 0.006
Onchocerca volvulus 0.0036 0.0078 0.0404
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Onchocerca volvulus 0.0027 0.0052 0.0248
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0011 0.0011
Schistosoma mansoni blooms syndrome DNA helicase 0.0017 0.0023 0.0023
Echinococcus granulosus lamin 0.0027 0.0052 0.0052
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0011 0.0021
Echinococcus granulosus single minded 2 0.0036 0.0078 0.0078
Echinococcus granulosus axis inhibition protein axin 0.0019 0.003 0.003
Brugia malayi intermediate filament protein 0.0027 0.0052 0.0052
Brugia malayi Carboxylesterase family protein 0.0585 0.1669 0.1669
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0011 0.0021
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0011 0.0021
Plasmodium vivax SET domain protein, putative 0.003 0.006 1
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0019 0.003 0.0134
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0011 0.006
Loa Loa (eye worm) hypothetical protein 0.3461 1 1
Echinococcus multilocularis axis inhibition protein axin 0.0019 0.003 0.003
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0217 0.0604 1
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.003 0.003
Echinococcus granulosus BC026374 protein S09 family 0.0585 0.1669 0.1669
Loa Loa (eye worm) carboxylesterase 0.3461 1 1
Schistosoma mansoni acetylcholinesterase 0.0585 0.1669 0.1669
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.002 0.002
Loa Loa (eye worm) PXA domain-containing protein 0.0019 0.003 0.003
Echinococcus multilocularis carboxylesterase 5A 0.3461 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.002 0.002
Onchocerca volvulus 0.0234 0.0654 0.3877
Brugia malayi Regulator of G protein signaling domain containing protein 0.0019 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0051 0.0051
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0585 0.1669 1
Schistosoma mansoni regulator of G protein signaling 0.0019 0.003 0.003
Brugia malayi Carboxylesterase family protein 0.0585 0.1669 0.1669
Echinococcus granulosus Regulator of G protein signaling 20 0.0019 0.003 0.003
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0149 0.0149
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.006 0.006
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.0384 0.1924
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0019 0.003 0.003
Brugia malayi PXA domain containing protein 0.0019 0.003 0.003
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0011 0.006
Brugia malayi Pre-SET motif family protein 0.0206 0.0571 0.0571
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0585 0.1669 0.1669
Echinococcus multilocularis lamin dm0 0.0027 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0585 0.1669 0.1669
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.002 0.002
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0078 0.0078
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0011 0.0021
Echinococcus granulosus para nitrobenzyl esterase 0.0585 0.1669 0.1669
Echinococcus granulosus intermediate filament protein 0.0027 0.0052 0.0052
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.006 0.006
Schistosoma mansoni intermediate filament proteins 0.0027 0.0052 0.0052
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.0812 0.4846
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.0571 0.0571
Echinococcus granulosus geminin 0.0168 0.046 0.046
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.003 0.0134
Echinococcus multilocularis beta adrenergic receptor kinase 0.0019 0.003 0.003
Schistosoma mansoni z-protein (S1r protein) 0.0019 0.003 0.003
Echinococcus granulosus regulator of G protein signaling 3 0.0019 0.003 0.003
Schistosoma mansoni regulator of G protein signaling 0.0019 0.003 0.003
Trichomonas vaginalis glutaminase, putative 0.0271 0.0758 0.452
Echinococcus multilocularis regulator of G protein signaling 7 0.0019 0.003 0.003
Echinococcus granulosus regulator of G protein signaling 7 0.0019 0.003 0.003
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0052 0.0052
Echinococcus granulosus acetylcholinesterase 0.3461 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) = 0.034 mg kg-1 Antagonistic potency of compound after subcutaneous administration in rats ChEMBL. 6276546
AD50 (functional) = 3.8 mg kg-1 Antagonistic potency of compound after oral administration in rats ChEMBL. 6276546
AD99 (functional) = 0.14 mg kg-1 Antagonistic potency of compound after subcutaneous administration in rats ChEMBL. 6276546
Concentration (functional) = 0.33 ng ml-1 Concentration required for antagonistic activity of normorphine in the mouse vas deferens at the dose ratio of 2. ChEMBL. 6276546
Concentration (functional) = 0.33 ng ml-1 Concentration required for antagonistic activity of normorphine in the mouse vas deferens at the dose ratio of 2. ChEMBL. 6276546
Concentration (functional) = 7.9 ng ml-1 Concentration required for antagonistic activity of Met-enkephalin in the mouse vas deferens at the dose ratio of 2. ChEMBL. 6276546
Concentration (functional) = 7.9 ng ml-1 Concentration required for antagonistic activity of Met-enkephalin in the mouse vas deferens at the dose ratio of 2. ChEMBL. 6276546
Duration (functional) = 6 hr Duration of action of compound was determined at the AD99 dose level in rats ChEMBL. 6276546
IC50 (binding) = 22 nM Inhibition of stereospecific [3H]-diprenorphine binding to opioid receptors of rat brain homogenates by 50% in the presence of Na ChEMBL. 6276546
IC50 (binding) = 22 nM Inhibition of stereospecific [3H]-diprenorphine binding to opioid receptors of rat brain homogenates by 50% in the presence of Na ChEMBL. 6276546
IC50 (binding) = 26 nM Inhibition of stereospecific [3H]-diprenorphine binding to opioid receptors of rat brain homogenates by 50% in the absence of Na ChEMBL. 6276546
IC50 (binding) = 26 nM Inhibition of stereospecific [3H]-diprenorphine binding to opioid receptors of rat brain homogenates by 50% in the absence of Na ChEMBL. 6276546
logP (ADMET) = 3.047 Partition coefficient (logP) ChEMBL. 6276546
Potency ratio (functional) < 0.12 In vitro narcotic agonist potencyof compound as ratio to normorphine(=1)was assessed in mouse vas deferens ChEMBL. 6276546
Ratio (functional) = 112 Oral/parenteral ratio of the compound ChEMBL. 6276546

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

1 literature reference was collected for this gene.

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