Detailed information for compound 314080

Basic information

Technical information
  • TDR Targets ID: 314080
  • Name: methyl (2S,4aR,6aR,7R,9S,10bR)-2-furan-3-yl-9 -(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxo- 2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isoch romene-7-carboxylate
  • MW: 434.48 | Formula: C23H30O8
  • H donors: 0 H acceptors: 3 LogP: 2.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C(C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1cocc1)C
  • InChi: 1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
  • InChiKey: KFVUSZPWUZBAPF-LKTZHPIXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2S,4aR,6aR,7R,9S,10bR)-2-(3-furyl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
  • (2S,4aR,6aR,7R,9S,10bR)-2-(3-furyl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10bR)-2-(3-furyl)-4,10-diketo-9-(methoxymethoxy)-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10bR)-2-(3-furyl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major DNA polymerase eta, putative 0.0037 0.0155 0.2228
Schistosoma mansoni hypothetical protein 0.0055 0.0293 0.0293
Plasmodium vivax aspartyl proteinase, putative 0.0432 0.3298 1
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0021 0.0025 0.0025
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0902 0.7029 0.7084
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0033 0.0013
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0046 0.01
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0046 0.01
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0095 0.0611 0.1784
Mycobacterium ulcerans hypothetical protein 0.0024 0.0046 0.01
Loa Loa (eye worm) hypothetical protein 0.0024 0.0046 0.0066
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Toxoplasma gondii ABC1 family protein 0.0084 0.0527 0.1529
Plasmodium vivax aspartyl proteinase, putative 0.0102 0.0671 0.1968
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0105 0.0695 0.2041
Plasmodium vivax plasmepsin V, putative 0.0102 0.0671 0.1968
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0164 0.0164
Trypanosoma brucei aminopeptidase, putative 0.0021 0.0025 0.0353
Trypanosoma brucei unspecified product 0.0027 0.0069 0.0991
Loa Loa (eye worm) hypothetical protein 0.0095 0.061 0.1331
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Brugia malayi Latrophilin receptor protein 2 0.0055 0.0293 0.0602
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Trypanosoma brucei unspecified product 0.0038 0.0164 0.2359
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0181 0.0166
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0181 0.0181
Mycobacterium tuberculosis Conserved protein 0.0084 0.0527 0.1217
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0262 0.0248
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.0527 0.1112
Brugia malayi Bromodomain containing protein 0.0045 0.0214 0.0425
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0164 0.0295
Loa Loa (eye worm) beta-lactamase 0.0084 0.0527 0.1145
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0033 0.0037
Loa Loa (eye worm) hypothetical protein 0.0055 0.0293 0.0619
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0095 0.0611 0.1784
Mycobacterium ulcerans hypothetical protein 0.0084 0.0527 0.2734
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0164 0.0331
Brugia malayi PHD-finger family protein 0.0029 0.0089 0.0146
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Plasmodium falciparum calcium-dependent protein kinase 5 0.0095 0.0611 0.1784
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0022 0.0013
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.0527 0.1112
Loa Loa (eye worm) hypothetical protein 0.0045 0.0215 0.0444
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0084 0.0527 0.1217
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Echinococcus granulosus beta LACTamase domain containing family member 0.0084 0.0527 0.0516
Giardia lamblia DINP protein human, muc B family 0.0038 0.0164 0.0295
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.061 0.061
Onchocerca volvulus Glycogen phosphorylase homolog 0.0581 0.448 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0046 0.0659
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0105 0.0695 1
Onchocerca volvulus 0.0102 0.0671 0.141
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0381 0.0381
Brugia malayi Eukaryotic aspartyl protease family protein 0.0102 0.0671 0.1451
Echinococcus granulosus CAAX prenyl protease 2 0.0103 0.068 0.067
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0033 0.047
Echinococcus multilocularis Glycosyl transferase, family 35 0.0581 0.448 0.451
Entamoeba histolytica hypothetical protein 0.0041 0.0181 0.0344
Schistosoma mansoni memapsin-2 (A01 family) 0.0102 0.0671 0.0671
Schistosoma mansoni serine/threonine protein kinase 0.0448 0.342 0.342
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.0293 0.0279
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Plasmodium falciparum plasmepsin III 0.0102 0.0671 0.1968
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0069 0.0991
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0448 0.342 0.7624
Toxoplasma gondii exonuclease III APE 0.0022 0.0033 0.0016
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0046 0.0659
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0016 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0262 0.0262
Echinococcus granulosus zinc finger protein 0.0023 0.004 0.0024
Schistosoma mansoni protein kinase 0.0095 0.061 0.061
Mycobacterium tuberculosis Probable esterase LipL 0.0084 0.0527 0.1217
Echinococcus granulosus leucyl aminopeptidase 0.0021 0.0025 0.0008
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0095 0.061 0.1331
Entamoeba histolytica protein kinase, putative 0.0095 0.061 0.1309
Schistosoma mansoni leucine aminopeptidase 0.0021 0.0025 0.0025
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0033 0.0018
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0103 0.068 0.068
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0033 0.0016
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0046 0.0045
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.099 1
Mycobacterium tuberculosis Probable lipase LipD 0.0084 0.0527 0.1217
Trichomonas vaginalis glycogen phosphorylase, putative 0.0581 0.448 1
Mycobacterium tuberculosis Conserved protein 0.0084 0.0527 0.1217
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0046 0.0041
Loa Loa (eye worm) hypothetical protein 0.0102 0.0671 0.1467
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0381 0.0801
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Plasmodium falciparum calcium-dependent protein kinase 4 0.0095 0.0611 0.1784
Echinococcus granulosus c-Jun N-terminal kinases 0.0448 0.342 0.3438
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0084 0.0527 0.0527
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0262 0.0262
Plasmodium falciparum calcium-dependent protein kinase 2 0.0095 0.0611 0.1784
Echinococcus granulosus tm gpcr rhodopsin 0.1264 0.9915 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Echinococcus granulosus Glycosyl transferase family 35 0.0581 0.448 0.451
Brugia malayi hypothetical protein 0.0041 0.0181 0.035
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0103 0.068 0.068
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Brugia malayi Stress-activated protein kinase jnk-1 0.0448 0.342 0.762
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0432 0.3298 1
Leishmania major hypothetical protein, conserved 0.0084 0.0527 0.7591
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0161 0.0146
Giardia lamblia Glycogen phosphorylase 0.0581 0.448 1
Plasmodium falciparum plasmepsin VIII, putative 0.0102 0.0671 0.1968
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0155 0.2228
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0067 0.0052
Entamoeba histolytica hypothetical protein 0.0041 0.0181 0.0344
Trypanosoma brucei CAAX amino terminal protease, putative 0.0103 0.068 0.9787
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.2176 0.4819
Trypanosoma cruzi hypothetical protein, conserved 0.0084 0.0527 0.7591
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0173 0.1232 0.271
Trichomonas vaginalis penicillin-binding protein, putative 0.0084 0.0527 0.1112
Brugia malayi CAAX amino terminal protease family protein 0.0103 0.068 0.1471
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0095 0.0611 0.1784
Loa Loa (eye worm) aspartyl protease 6 0.0102 0.0671 0.1467
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0155 0.039
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0164 0.0313
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0262 0.0551
Echinococcus multilocularis CAAX prenyl protease 2 0.0103 0.068 0.067
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0095 0.061 0.1315
Echinococcus multilocularis calcium dependent protein kinase 0.0092 0.0589 0.0578
Toxoplasma gondii aspartyl protease ASP1 0.0432 0.3298 1
Schistosoma mansoni zinc finger protein 0.0023 0.004 0.004
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0181 0.0166
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0095 0.0611 0.1784
Echinococcus granulosus dna polymerase kappa 0.0038 0.0164 0.0149
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0084 0.0527 0.1217
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0033 0.0016
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0102 0.0671 0.1467
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0448 0.342 0.3438
Plasmodium falciparum plasmepsin I 0.0432 0.3298 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0046 0.01
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.0293 0.0279
Echinococcus granulosus leucyl aminopeptidase 0.0021 0.0025 0.0008
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0161 0.0146
Schistosoma mansoni hypothetical protein 0.0024 0.005 0.005
Echinococcus multilocularis dna polymerase eta 0.0064 0.0366 0.0353
Mycobacterium tuberculosis Probable hydrolase 0.0084 0.0527 0.1217
Brugia malayi Pepsin A precursor 0.0102 0.0671 0.1451
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0095 0.0611 0.1784
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0033 0.0024
Toxoplasma gondii aspartyl protease ASP3 0.0102 0.0671 0.1968
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0024 0.0046 0.0066
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0016 0.0016
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.0413 0.0401
Brugia malayi aspartic protease BmAsp-1, identical 0.0102 0.0671 0.1451
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0164 0.2359
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.2176 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0084 0.0527 0.1112
Echinococcus multilocularis glycogen phosphorylase 0.0581 0.448 0.451
Loa Loa (eye worm) aminopeptidase in chromosome V 0.0021 0.0025 0.0018
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0046 0.01
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.0293 0.0619
Leishmania major protein kinase, putative 0.0095 0.061 0.8787
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0033 0.047
Brugia malayi beta-lactamase 0.0084 0.0527 0.1129
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0067 0.0052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0262 0.0248
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0103 0.068 0.9787
Plasmodium falciparum plasmepsin II 0.0432 0.3298 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0105 0.0695 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0064 0.0366 0.5267
Mycobacterium tuberculosis Conserved protein 0.0084 0.0527 0.1217
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0164 0.0149
Schistosoma mansoni glycogen phosphorylase 0.0251 0.1856 0.1856
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0046 0.0045
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0381 0.0818
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0046 0.0048
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Loa Loa (eye worm) hypothetical protein 0.0173 0.1232 0.2724
Schistosoma mansoni hypothetical protein 0.0055 0.0293 0.0293
Schistosoma mansoni protein kinase 0.0095 0.061 0.061
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0538 0.4136 1
Entamoeba histolytica protein kinase, putative 0.0095 0.061 0.1309
Entamoeba histolytica glycogen phosphorylase, putative 0.0251 0.1856 0.4107
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0381 0.5488
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0084 0.0527 0.1129
Echinococcus granulosus glycogen phosphorylase 0.0581 0.448 0.451
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0164 0.0149
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0102 0.0671 0.1968
Echinococcus granulosus glycogen phosphorylase 0.0581 0.448 0.451
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0095 0.061 0.1331
Brugia malayi Cam kinase protein 1 0.0095 0.061 0.1315
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0164 0.2359
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0046 0.01
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0046 0.0041
Entamoeba histolytica glycogenphosphorylase, putative 0.0251 0.1856 0.4107
Echinococcus granulosus dna polymerase eta 0.0064 0.0366 0.0353
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0381 0.0795
Brugia malayi beta-lactamase family protein 0.0084 0.0527 0.1129
Echinococcus multilocularis glycogen phosphorylase 0.0581 0.448 0.451
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0084 0.0527 0.2734
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0055 0.0293 0.0279
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0046 0.0048
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0033 0.047
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0033 0.0012
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Loa Loa (eye worm) hypothetical protein 0.0064 0.0366 0.0783
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0262 0.0248
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.099 0.5264
Leishmania major DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Mycobacterium tuberculosis Probable lipase LipE 0.0084 0.0527 0.1217
Chlamydia trachomatis glycogen phosphorylase 0.0581 0.448 1
Trypanosoma cruzi hypothetical protein, conserved 0.0084 0.0527 0.7591
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0381 0.0369
Echinococcus multilocularis leucine aminopeptidase protein 0.0105 0.0695 0.0685
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0105 0.0695 1
Schistosoma mansoni hypothetical protein 0.0055 0.0293 0.0293
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.2176 0.4825
Plasmodium vivax calcium-dependent protein kinase, putative 0.0095 0.0611 0.1784
Echinococcus multilocularis leucyl aminopeptidase 0.0021 0.0025 0.0008
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0432 0.3298 0.7341
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Onchocerca volvulus 0.0084 0.0527 0.1086
Loa Loa (eye worm) hypothetical protein 0.0024 0.0046 0.0066
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.0103 0.068 0.1487
Entamoeba histolytica glycogen phosphorylase, putative 0.0251 0.1856 0.4107
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0069 0.0991
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0033 0.0016
Schistosoma mansoni glycogen phosphorylase 0.0581 0.448 0.448
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Trypanosoma brucei DNA polymerase kappa, putative 0.0027 0.0069 0.0991
Toxoplasma gondii leucyl aminopeptidase LAP 0.0105 0.0695 0.2041
Plasmodium falciparum plasmepsin VII 0.0102 0.0671 0.1968
Echinococcus multilocularis leucyl aminopeptidase 0.0021 0.0025 0.0008
Mycobacterium ulcerans esterase/lipase LipP 0.0084 0.0527 0.2734
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0262 0.0262
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Echinococcus granulosus calcium dependent protein kinase 0.0092 0.0589 0.0578
Entamoeba histolytica glycogen phosphorylase, putative 0.0581 0.448 1
Entamoeba histolytica CAAX prenyl protease family 0.0103 0.068 0.1466
Onchocerca volvulus 0.0084 0.0527 0.1086
Echinococcus granulosus leucine aminopeptidase protein 0.0105 0.0695 0.0685
Entamoeba histolytica glycogen phosphorylase, putative 0.0581 0.448 1
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0164 0.2359
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0381 0.5488
Schistosoma mansoni hypothetical protein 0.0118 0.0797 0.0797
Trypanosoma brucei DNA polymerase eta, putative 0.0064 0.0366 0.5267
Plasmodium vivax aspartyl protease, putative 0.0102 0.0671 0.1968
Trypanosoma brucei unspecified product 0.0027 0.0069 0.0991
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Mycobacterium ulcerans lipase LipD 0.0084 0.0527 0.2734
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0164 0.0332
Brugia malayi ImpB/MucB/SamB family protein 0.0064 0.0366 0.0766
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Plasmodium falciparum plasmepsin IX 0.0102 0.0671 0.1968
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0033 0.0029
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0105 0.0695 0.6872
Mycobacterium leprae Probable lipase LipE 0.0084 0.0527 0.51
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0164 0.0306
Plasmodium falciparum calcium-dependent protein kinase 3 0.0095 0.0611 0.1784
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.0293 0.0602
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0095 0.0611 0.1784
Trichomonas vaginalis glycogen phosphorylase, putative 0.0581 0.448 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0173 0.1232 0.2724
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0021 0.0025 0.0353
Brugia malayi beta-lactamase family protein 0.0084 0.0527 0.1129
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0432 0.3298 0.3298
Plasmodium falciparum plasmepsin IV 0.0432 0.3298 1
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0164 0.2359
Brugia malayi carbohydrate phosphorylase 0.0581 0.448 1
Entamoeba histolytica hypothetical protein 0.0041 0.0181 0.0344
Chlamydia trachomatis cytosol aminopeptidase 0.0105 0.0695 0.1499
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0103 0.068 0.1455
Loa Loa (eye worm) hypothetical protein 0.005 0.0254 0.0533
Trypanosoma brucei hypothetical protein, conserved 0.0084 0.0527 0.7591
Brugia malayi Calcitonin receptor-like protein seb-1 0.0173 0.1232 0.271
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.005 0.0075
Schistosoma mansoni DNA polymerase eta 0.0064 0.0366 0.0366
Echinococcus multilocularis beta LACTamase domain containing family member 0.0084 0.0527 0.0516
Plasmodium falciparum plasmepsin X 0.0102 0.0671 0.1968
Echinococcus granulosus GPCR family 2 0.0055 0.0293 0.0279
Mycobacterium ulcerans beta-lactamase 0.0084 0.0527 0.2734
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0084 0.0527 0.1145
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.0413 0.0401
Plasmodium falciparum M17 leucyl aminopeptidase 0.0105 0.0695 0.2041
Schistosoma mansoni cathepsin D (A01 family) 0.1275 1 1
Giardia lamblia Hypothetical protein 0.0103 0.068 0.1455
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0164 0.0746
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1264 0.9915 1
Loa Loa (eye worm) aminopeptidase in chromosome III 0.0021 0.0025 0.0018
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0046 0.01
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0046 0.0659
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.061 0.1299
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0262 0.0248
Schistosoma mansoni protein kinase 0.0095 0.061 0.061
Brugia malayi aspartic protease BmAsp-2, identical 0.0102 0.0671 0.1451
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0164 0.0332
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0055 0.0293 0.0279
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0095 0.061 0.8787
Echinococcus multilocularis leucyl aminopeptidase 0.0021 0.0025 0.0008
Loa Loa (eye worm) hypothetical protein 0.0102 0.0671 0.1467
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0095 0.061 0.06
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Schistosoma mansoni glycogen phosphorylase 0.0581 0.448 0.448
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0105 0.0695 0.1624
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0251 0.1856 1
Echinococcus granulosus ankyrin repeat domain containing protein 17 0.0021 0.0025 0.0008
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0381 0.5488
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0432 0.3298 0.7351
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0084 0.0527 0.1217
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0046 0.0041
Echinococcus multilocularis zinc finger protein 0.0023 0.004 0.0024
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0192 0.0177
Onchocerca volvulus 0.0084 0.0527 0.1086
Entamoeba histolytica hypothetical protein 0.0041 0.0181 0.0344
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0164 0.0295
Trichomonas vaginalis esterase, putative 0.0084 0.0527 0.1112
Loa Loa (eye worm) hypothetical protein 0.0432 0.3298 0.7351
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0046 0.01
Schistosoma mansoni hypothetical protein 0.0055 0.0293 0.0293
Brugia malayi latrophilin 2 splice variant baaae 0.0118 0.0797 0.1734
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0164 0.2359
Echinococcus multilocularis GPCR, family 2 0.0055 0.0293 0.0279
Schistosoma mansoni ap endonuclease 0.0022 0.0033 0.0033
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0102 0.0671 0.0671
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0105 0.0695 1
Leishmania major DNA polymerase eta, putative 0.0064 0.0366 0.5267
Onchocerca volvulus 0.0102 0.0671 0.141
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0016 0.0016
Brugia malayi hypothetical protein 0.0102 0.0671 0.1451
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0164 0.0746
Schistosoma mansoni ap endonuclease 0.0022 0.0033 0.0033
Schistosoma mansoni bromodomain containing protein 0.0074 0.0446 0.0446
Schistosoma mansoni hypothetical protein 0.0041 0.0181 0.0181
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.099 0.2343
Mycobacterium leprae conserved hypothetical protein 0.0084 0.0527 0.51
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0105 0.0695 1
Toxoplasma gondii aspartyl protease 0.0102 0.0671 0.1968
Plasmodium vivax aspartyl protease, putative 0.0102 0.0671 0.1968
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.2176 0.4819
Mycobacterium ulcerans leucyl aminopeptidase 0.0105 0.0695 0.3649
Plasmodium falciparum plasmepsin VI 0.0432 0.3298 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.2176 0.4825
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0262 0.0533
Loa Loa (eye worm) hypothetical protein 0.0084 0.0527 0.1145
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0432 0.3298 0.3315
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0103 0.068 0.9787
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0084 0.0527 0.0527
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0381 0.0369
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0381 0.5488
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0192 0.0177
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0033 0.0016
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0103 0.068 0.9787
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0046 0.0048
Plasmodium falciparum calcium-dependent protein kinase 1 0.0095 0.0611 0.1784
Brugia malayi Bromodomain containing protein 0.0088 0.0555 0.1191
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0251 0.1856 0.4451
Plasmodium vivax plasmepsin IV, putative 0.0432 0.3298 1
Loa Loa (eye worm) glycogen phosphorylase 0.0581 0.448 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0797 0.175
Plasmodium falciparum plasmepsin V 0.0102 0.0671 0.1968
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0048 0.0237 0.0493
Plasmodium vivax hypothetical protein, conserved 0.0084 0.0527 0.1529
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0432 0.3298 0.3315
Plasmodium vivax aspartyl protease, putative 0.0102 0.0671 0.1968
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0033 0.047
Loa Loa (eye worm) hypothetical protein 0.0083 0.0515 0.1118
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.0527 0.1112
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0164 0.0149
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0095 0.061 0.06
Brugia malayi hypothetical protein 0.0102 0.0671 0.1451

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.6 nM Activation of human k-opioid receptor as increased [35S]-GTPcS binding ChEMBL. 15993589
EC50 (functional) = 0.6 nM Activation of human k-opioid receptor as increased [35S]-GTPcS binding ChEMBL. 15993589
EC50 (functional) = 92 nM Activation of human k-opioid receptor as increased [35S]-GTPcS binding ChEMBL. 15993589
EC50 (functional) = 92 nM Activation of human k-opioid receptor as increased [35S]-GTPcS binding ChEMBL. 15993589
Efficacy (binding) = 98 % Efficacy for maximal response against human k-opioid receptor ChEMBL. 15993589
Efficacy (binding) = 98 % Efficacy for maximal response against human k-opioid receptor ChEMBL. 15993589
Efficacy (binding) = 100 % Efficacy for maximal response against human k-opioid receptor ChEMBL. 15993589
Efficacy (binding) = 100 % Efficacy for maximal response against human k-opioid receptor ChEMBL. 15993589
Ki (functional) = 0.4 nM Agonistic activity against human k-opioid receptor using [3H]-diprenorphine ChEMBL. 15993589
Ki (functional) = 0.4 nM Agonistic activity against human k-opioid receptor using [3H]-diprenorphine ChEMBL. 15993589
Ki (functional) = 30 nM Agonistic activity against human k-opioid receptor using [3H]-diprenorphine ChEMBL. 15993589
Ki (functional) = 30 nM Agonistic activity against human k-opioid receptor using [3H]-diprenorphine ChEMBL. 15993589

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

1 literature reference was collected for this gene.

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