Detailed information for compound 181712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.125 | Formula: C33H38ClN3O5
  • H donors: 1 H acceptors: 5 LogP: 4.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[N+]12CC[N+](CC1)(CC2)Cc1ccc2c(c1)C(=O)c1c2cc(cc1)C1=C(C(=O)[O-])N2[C@@H]([C@@H]1C)[C@@H](C2=O)[C@H](O)C.[Cl-]
  • InChi: 1S/C33H38N3O5.ClH/c1-4-9-35-10-13-36(14-11-35,15-12-35)18-21-5-7-23-25-17-22(6-8-24(25)31(38)26(23)16-21)27-19(2)29-28(20(3)37)32(39)34(29)30(27)33(40)41;/h5-8,16-17,19-20,28-29,37H,4,9-15,18H2,1-3H3;1H/q+1;/p-1/t19-,20+,28+,29+,35?,36?;/m0./s1
  • InChiKey: FFARMQSQDHORRH-BMEILOJISA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0053 0.0348
Echinococcus granulosus aldehyde reductase 0.0024 0.0022 0.0022
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Echinococcus granulosus epidermal growth factor receptor 0.0066 0.0152 0.0152
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0008 0.0008
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0053 0.0053
Treponema pallidum penicillin-binding protein (pbp-1) 0.0057 0.0125 0.0439
Schistosoma mansoni tyrosine kinase 0.0066 0.0152 0.0152
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0057 0.0125 0.0279
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0094 0.0094
Brugia malayi jmjC domain containing protein 0.0065 0.0148 0.0148
Brugia malayi jmjC domain containing protein 0.0065 0.0148 0.0148
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0027 0.3102
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Schistosoma mansoni aldo-keto reductase 0.0034 0.0053 0.0053
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0071 0.0151
Onchocerca volvulus 0.0034 0.0053 1
Echinococcus granulosus carbonic anhydrase 0.1746 0.5391 0.5391
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0057 0.0125 0.0287
Schistosoma mansoni carbonic anhydrase-related 0.1746 0.5391 0.5391
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0166 0.0463 0.0463
Loa Loa (eye worm) TK/EGFR protein kinase 0.0066 0.0152 0.0152
Echinococcus granulosus carbonic anhydrase 0.1746 0.5391 0.5391
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0008 0.0008
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0008 0.0008
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0027 0.0027
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0008 0.001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1746 0.5391 0.5391
Onchocerca volvulus 0.0034 0.0053 1
Schistosoma mansoni jumonji domain containing protein 0.0065 0.0148 0.0148
Echinococcus multilocularis alkaline phosphatase 0.0166 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0007
Loa Loa (eye worm) oxidoreductase 0.0034 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0032 0.0048 0.0048
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0008 0.0002
Loa Loa (eye worm) hypothetical protein 0.1746 0.5391 0.5391
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0109 0.0203
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Brugia malayi MAP kinase sur-1 0.0052 0.0109 0.0109
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Echinococcus multilocularis dna polymerase eta 0.002 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0086 0.0215 0.0215
Echinococcus granulosus carbonic anhydrase 0.1746 0.5391 0.5391
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0027 0.3102
Loa Loa (eye worm) oxidoreductase 0.0034 0.0053 0.0053
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0008 0.0008
Giardia lamblia Aldose reductase 0.0034 0.0053 0.4477
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Schistosoma mansoni aldo-keto reductase 0.0034 0.0053 0.0053
Mycobacterium ulcerans thymidine phosphorylase 0.1381 0.4252 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0034 0.0053 0.024
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0008 0.0008
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0071 0.0482
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0196 0.0558 0.1304
Echinococcus multilocularis aldo keto reductase 0.0034 0.0053 0.0053
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.0008
Echinococcus granulosus intestinal type alkaline phosphatase 0.0166 0.0463 0.0463
Schistosoma mansoni pol-related 0.0034 0.0053 0.0053
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Toxoplasma gondii aldose reductase, putative 0.0034 0.0053 0.0099
Giardia lamblia Aldose reductase 0.0034 0.0053 0.4477
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3225 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0027 0.0048
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0109 0.0109
Echinococcus granulosus epidermal growth factor receptor 0.0066 0.0152 0.0152
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0145 0.0399 0.0399
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.026 0.0756 0.0756
Plasmodium falciparum carbonic anhydrase 0.1746 0.5391 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Echinococcus multilocularis carbonic anhydrase II 0.3225 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0007
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0109 0.0109
Treponema pallidum penicillin-binding protein (pbp-3) 0.0057 0.0125 0.0439
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0166 0.0463 0.0463
Echinococcus granulosus neuropeptide receptor A26 0.0475 0.1426 0.1426
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0109 0.0777
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0027 0.0048
Echinococcus multilocularis carbonic anhydrase 0.1746 0.5391 0.5391
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0065 0.0148 0.0148
Onchocerca volvulus 0.0034 0.0053 1
Toxoplasma gondii exonuclease III APE 0.004 0.0071 0.0131
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1746 0.5391 0.5391
Leishmania major aldo-keto reductase-like protein 0.0034 0.0053 0.0053
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.1746 0.5391 0.5391
Leishmania major carbonic anhydrase-like protein 0.3225 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1746 0.5391 0.5391
Echinococcus multilocularis epidermal growth factor receptor 0.0066 0.0152 0.0152
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0027 0.0027
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0071 0.0158
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0027 0.0048
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0034 0.0053 0.0053
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0266 0.0266
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.019 0.0537 0.0537
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0007
Echinococcus granulosus geminin 0.0346 0.1025 0.1025
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0057 0.0125 0.0279
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0007
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0032 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0007
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1746 0.5391 0.5391
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0165 0.0165
Trypanosoma brucei aldo-keto reductase, putative 0.0034 0.0053 0.0053
Treponema pallidum penicillin-binding protein (pbp-2) 0.0439 0.1314 1
Echinococcus multilocularis carbonic anhydrase 0.1746 0.5391 0.5391
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0027 0.0056
Loa Loa (eye worm) oxidoreductase 0.0034 0.0053 0.0053
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0048 0.0048
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0109 0.0109
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3225 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0071 0.6204
Onchocerca volvulus 0.0034 0.0053 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.039 0.1162 0.882
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0008 0.0008
Schistosoma mansoni alkaline phosphatase 0.0166 0.0463 0.0463
Loa Loa (eye worm) oxidoreductase 0.0034 0.0053 0.0053
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0057 0.0125 0.0798
Echinococcus multilocularis geminin 0.0346 0.1025 0.1025
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0145 0.0399 0.0399
Trypanosoma brucei unspecified product 0.002 0.0008 0.0008
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0109 0.0109
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0034 0.0053 0.0053
Loa Loa (eye worm) carbonic anhydrase 3 0.3225 1 1
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0166 0.0463 0.0463
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0071 0.0071
Echinococcus granulosus lysine specific demethylase 5A 0.0065 0.0148 0.0148
Entamoeba histolytica aldose reductase, putative 0.0034 0.0053 0.7216
Schistosoma mansoni tyrosine kinase 0.0066 0.0152 0.0152
Mycobacterium ulcerans oxidoreductase 0.0034 0.0053 0.0109
Schistosoma mansoni carbonic anhydrase-related 0.1746 0.5391 0.5391
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0109 0.0109
Echinococcus granulosus dna polymerase eta 0.002 0.0008 0.0008
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0057 0.0125 0.0798
Schistosoma mansoni tyrosine kinase 0.0065 0.0149 0.0149
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0071 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0094 0.0094
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0027 0.0048
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0008 0.0008
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0027 0.004
Echinococcus granulosus insulin receptor 0.0145 0.0399 0.0399
Schistosoma mansoni tyrosine kinase 0.0145 0.0399 0.0399
Trypanosoma brucei carbonic anhydrase-like protein 0.3225 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0066 0.0152 0.0152
Schistosoma mansoni hypothetical protein 0.007 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.1746 0.5391 0.5391
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0053 0.0053
Echinococcus multilocularis carbonic anhydrase 0.1746 0.5391 0.5391
Echinococcus multilocularis insulin receptor 0.0145 0.0399 0.0399
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0243 0.0703 0.5268
Schistosoma mansoni DNA polymerase eta 0.002 0.0008 0.0008
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1746 0.5391 0.5391
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.007 0.0165 0.0165
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3225 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0094 0.0094
Onchocerca volvulus 0.0034 0.0053 1
Schistosoma mansoni carbonic anhydrase 0.1746 0.5391 0.5391
Echinococcus multilocularis 0.0019 0.0005 0.0005
Mycobacterium ulcerans hypothetical protein 0.0026 0.0027 0.0048
Echinococcus granulosus aldo keto reductase 0.0034 0.0053 0.0053
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0007 0.0008
Echinococcus multilocularis neuropeptide s receptor 0.0475 0.1426 0.1426
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0008 0.0008
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0008 0.0008
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0243 0.0703 0.1639
Echinococcus granulosus hypothetical protein 0.0034 0.0053 0.0053
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Schistosoma mansoni carbonic anhydrase-related 0.1746 0.5391 0.5391
Loa Loa (eye worm) hypothetical protein 0.0079 0.0193 0.0193
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0071 0.0482
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0008 0.0008
Chlamydia trachomatis transglycolase/transpeptidase 0.0057 0.0125 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0148 0.0148
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0109 0.0109
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0053 0.0348
Loa Loa (eye worm) oxidoreductase 0.0034 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0346 0.1025 0.1025
Entamoeba histolytica aldose reductase, putative 0.0034 0.0053 0.7216
Leishmania major DNA polymerase kappa, putative 0.002 0.0008 0.0008
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0027 0.0027
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0109 0.0109
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0094 0.0094
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0053 0.0348
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Brugia malayi Furin-like cysteine rich region family protein 0.0066 0.0152 0.0152
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0008 0.0008
Echinococcus multilocularis epidermal growth factor receptor 0.0066 0.0152 0.0152
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0065 0.0148 0.0148
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0109 0.0777
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0109 0.0109
Schistosoma mansoni tyrosine kinase 0.0066 0.0152 0.0152
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Brugia malayi Protein kinase domain containing protein 0.008 0.0197 0.0197
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0008 0.0008
Echinococcus granulosus aldo keto reductase 0.0034 0.0053 0.0053
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0048 0.0048
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1712 0.5285 0.5285
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.1746 0.5391 0.5391
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0008 0.0008
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0053 0.0053
Leishmania major prostaglandin f synthase, putative 0.0034 0.0053 0.0053
Loa Loa (eye worm) TK/INSR protein kinase 0.0145 0.0399 0.0399
Echinococcus multilocularis neuropeptide receptor A26 0.0475 0.1426 0.1426
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0008 0.0002
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.039 0.1162 0.2726
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.026 0.0756 0.0756
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0109 0.0777
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0027
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0048 0.0048
Onchocerca volvulus 0.0034 0.0053 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0027 0.0048
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0109 0.0109
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0007 0.0013
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.1314 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0071 0.0131
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0008 0.0008
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0109 0.0109
Echinococcus multilocularis aldo keto reductase 0.0034 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0034 0.0053 0.0053
Toxoplasma gondii hypothetical protein 0.1746 0.5391 1
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0166 0.0463 0.0463
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0109 0.0109
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0057 0.0125 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1746 0.5391 0.5391
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0027 0.0056
Echinococcus granulosus aldo keto reductase 0.0034 0.0053 0.0053
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0094 0.0094
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.019 0.0537 0.0537
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0243 0.0703 0.1646
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0057 0.0125 0.0279
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0148 0.0148
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0094 0.0094
Schistosoma mansoni hypothetical protein 0.0032 0.0048 0.0048
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0027 0.0027
Trypanosoma brucei protein kinase, putative 0.0052 0.0109 0.0109
Echinococcus granulosus dna polymerase kappa 0.002 0.0008 0.0008
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0027 0.0027
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0071 0.0071
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0053 0.0348
Brugia malayi Protein kinase domain containing protein 0.0145 0.0399 0.0399
Echinococcus granulosus neuropeptide s receptor 0.0475 0.1426 0.1426
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Echinococcus multilocularis GPCR, family 2 0.0032 0.0048 0.0048
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Leishmania major DNA polymerase eta, putative 0.002 0.0008 0.0008
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0053 0.0348
Entamoeba histolytica aldose reductase, putative 0.0034 0.0053 0.7216
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0008 0.001
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Schistosoma mansoni ap endonuclease 0.004 0.0071 0.0071
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0094 0.0094
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0109 0.0777
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0109 0.0109
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Chlamydia trachomatis transglycolase/transpeptidase 0.0057 0.0125 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0071 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0027 0.3102
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0027
Echinococcus granulosus carbonic anhydrase II 0.3225 1 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0057 0.0125 0.0287
Echinococcus multilocularis aldo keto reductase 0.0034 0.0053 0.0053
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0048 0.0048
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Schistosoma mansoni tyrosine kinase 0.0145 0.0399 0.0399
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0053 0.0348
Echinococcus multilocularis dna polymerase kappa 0.002 0.0008 0.0008
Schistosoma mansoni tyrosine kinase 0.0065 0.0149 0.0149
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0071 0.0071
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0027 0.0048
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.039 0.1162 0.272
Echinococcus multilocularis thymidine phosphorylase 0.1381 0.4252 0.4252
Trypanosoma cruzi aldo/keto reductase, putative 0.0034 0.0053 0.0053
Echinococcus multilocularis aldehyde reductase 0.0024 0.0022 0.0022
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0053 0.0053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0266 0.0266
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0027 0.004
Schistosoma mansoni alkaline phosphatase 0.0166 0.0463 0.0463
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3225 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Schistosoma mansoni ap endonuclease 0.004 0.0071 0.0071
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3225 1 1
Schistosoma mansoni tyrosine kinase 0.0065 0.0149 0.0149
Trypanosoma cruzi aldo-keto reductase 0.0034 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0346 0.1025 0.1025
Echinococcus granulosus GPCR family 2 0.0032 0.0048 0.0048
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3225 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0053 0.0053
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0166 0.0463 0.0463
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0094 0.0094
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Echinococcus multilocularis lysine specific demethylase 5A 0.0065 0.0148 0.0148
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0094 0.0094
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0008 0.0008
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0071 0.0071
Mycobacterium tuberculosis Probable oxidoreductase 0.0034 0.0053 0.0117
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0439 0.1314 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1381 0.4252 1
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0109 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Trypanosoma brucei prostaglandin f synthase 0.0034 0.0053 0.0053
Echinococcus granulosus alkaline phosphatase 0.0166 0.0463 0.0463
Echinococcus multilocularis aldo keto reductase 0.0034 0.0053 0.0053
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0053 0.0053
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0053 0.0348
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0071 0.0071
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0109 0.0109
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0027 0.0048
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0008 0.0008
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0032 0.0048 0.0048
Echinococcus granulosus thymidine phosphorylase 0.1381 0.4252 0.4252
Schistosoma mansoni hypothetical protein 0.0032 0.0048 0.0048
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0439 0.1314 0.3079
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0148 0.0148
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0007 0.0981
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0071 0.0071

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.57 ug ml-1 Binding affinity against PBP2a receptor by competition analysis with [3H]-benzylpenicillin using cell membrane fractions from the MRSA COL strain. ChEMBL. 10576693
MIC50 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) ChEMBL. 10576693
MIC50 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant coagulase negative Staphylococci (MRCNS) ChEMBL. 10576693
MIC90 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) ChEMBL. 10576693
MIC90 (functional) = 8 ug ml-1 Antibacterial activity against methicillin-resistant coagulase negative Staphylococci (MRCNS) ChEMBL. 10576693

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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