Detailed information for compound 59834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.894 | Formula: C21H25ClN3O4-
  • H donors: 1 H acceptors: 3 LogP: 3.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc2c(c1)[C@H](N1CCN(CC1)c1ccccc1)[C@@H](C(O2)(C)C)O.[Cl-]
  • InChi: 1S/C21H25N3O4.ClH/c1-21(2)20(25)19(17-14-16(24(26)27)8-9-18(17)28-21)23-12-10-22(11-13-23)15-6-4-3-5-7-15;/h3-9,14,19-20,25H,10-13H2,1-2H3;1H/p-1/t19-,20+;/m1./s1
  • InChiKey: IOZDQEOJBIVZDL-FDOHDBATSA-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 esterase, putative 0.0035 0.1278 0.2787
Onchocerca volvulus 0.0029 0.103 0.067
Schistosoma mansoni cpg binding protein 0.0029 0.103 0.3022
Leishmania major cysteine peptidase A (CPA) 0.0033 0.1205 0.0853
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0081 0.3407 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Onchocerca volvulus 0.0033 0.1205 0.1019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Plasmodium vivax vivapain-1 0.0017 0.0456 0.0881
Onchocerca volvulus 0.0033 0.1205 0.1019
Entamoeba histolytica cysteine protease, putative 0.0033 0.1205 0.2538
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0081 0.3407 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0081 0.3407 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1278 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0011 0.017 0.0228
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.1278 0.3751
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.103 0.1745
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Onchocerca volvulus Cathepsin L homolog 0.0033 0.1205 0.1019
Echinococcus multilocularis cysteine protease 0.0033 0.1205 0.3535
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Brugia malayi hypothetical protein 0.013 0.5705 1
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0456 0.0732
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0081 0.3407 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
Brugia malayi Cathepsin L-like precursor 0.0011 0.017 0.0228
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0081 0.3407 0.5494
Brugia malayi beta-lactamase family protein 0.0035 0.1278 0.2184
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0078 0.0065
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0456 0.0732
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Onchocerca volvulus Huntingtin homolog 0.013 0.5705 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0084 0.0075
Brugia malayi beta-lactamase 0.0035 0.1278 0.2184
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Echinococcus granulosus cysteine protease 0.0017 0.0456 0.1337
Loa Loa (eye worm) fibroinase 0.0033 0.1205 0.2054
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0081 0.3407 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni Smad4 0.0008 0.0041 0.012
Schistosoma mansoni cpg binding protein 0.0031 0.1108 0.3251
Echinococcus granulosus cpg binding protein 0.0031 0.1108 0.3251
Trypanosoma cruzi cysteine proteinase, putative 0.0017 0.0456 0.053
Schistosoma mansoni cpg binding protein 0.0031 0.1108 0.3251
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Brugia malayi Cathepsin L-like precursor 0.0022 0.0694 0.1153
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.1278 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.08 0.1945
Echinococcus multilocularis cpg binding protein 0.0031 0.1108 0.3251
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1278 0.2787
Echinococcus multilocularis cathepsin L cysteine protease 0.0033 0.1205 0.3535
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Onchocerca volvulus 0.0033 0.1205 0.1019
Echinococcus granulosus cathepsin l1 0.0033 0.1205 0.3535
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus multilocularis smad 0.0008 0.0041 0.012
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0041 0.012
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.2565 0.7529
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Schistosoma mansoni cathepsin F (C01 family) 0.0033 0.1205 0.3535
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Loa Loa (eye worm) cysteine protease 0.0033 0.1205 0.2054
Echinococcus multilocularis cysteine protease 0.0033 0.1205 0.3535
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0694 0.0807
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Echinococcus multilocularis cathepsin L cysteine protease 0.0033 0.1205 0.3535
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.1278 0.5
Brugia malayi Cathepsin L-like precursor 0.0022 0.0694 0.1153
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0084 0.0245
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.08 0.1171
Echinococcus multilocularis Smad4 0.0008 0.0041 0.012
Loa Loa (eye worm) hypothetical protein 0.0025 0.08 0.134
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Onchocerca volvulus 0.0033 0.1205 0.1019
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1278 0.2787
Onchocerca volvulus 0.0033 0.1205 0.1019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni smad 0.0008 0.0041 0.012
Trypanosoma cruzi cysteine protease, putative 0.0017 0.0456 0.053
Mycobacterium ulcerans lipase LipD 0.0035 0.1278 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.1278 0.2184
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0041 0.012
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Brugia malayi beta-lactamase family protein 0.0035 0.1278 0.2184
Loa Loa (eye worm) hypothetical protein 0.013 0.5705 1
Onchocerca volvulus Cathepsin F homolog 0.0033 0.1205 0.1019
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.1278 0.1616
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0081 0.3407 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1278 0.2061
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0033 0.1205 0.2054
Echinococcus granulosus cathepsin L 0.0017 0.0456 0.1337
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0041 0.012
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0017 0.0456 0.053
Onchocerca volvulus 0.0035 0.1278 0.1166
Mycobacterium ulcerans hypothetical protein 0.0035 0.1278 0.5
Onchocerca volvulus 0.0035 0.1278 0.1166
Onchocerca volvulus Cathepsin L homolog 0.0033 0.1205 0.1019
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0081 0.3407 0.5799
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 0.6022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Plasmodium vivax vivapain-2 0.0033 0.1205 0.3195
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni cathepsin F (C01 family) 0.0033 0.1205 0.3535
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1278 0.3751
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0171 0.0502
Plasmodium vivax unspecified product 0.0017 0.0456 0.0881
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Echinococcus granulosus cathepsin l1 0.0022 0.0694 0.2036
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0041 0.012
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0694 0.2036
Leishmania major hypothetical protein, conserved 0.0035 0.1278 0.1008
Brugia malayi hypothetical protein 0.0025 0.08 0.134
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.08 0.1167
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus granulosus cathepsin L cysteine protease 0.0017 0.0456 0.1337
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 0.6022
Brugia malayi Papain family cysteine protease containing protein 0.0033 0.1205 0.2054
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Entamoeba histolytica cysteine proteinase, putative 0.0033 0.1205 0.2538
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Trypanosoma cruzi cruzipain precursor, putative 0.0127 0.5546 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1278 0.3422
Brugia malayi cathepsin F-like cysteine proteinase 0.0011 0.017 0.0228
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Echinococcus granulosus cathepsin L cysteine proteinase 0.0033 0.1205 0.3535
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.08 0.1167
Schistosoma mansoni cathepsin s 0.0011 0.017 0.05
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0694 0.0807
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1278 0.2061
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0116 0.5035 0.905
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Toxoplasma gondii ABC1 family protein 0.0035 0.1278 0.1834
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.5256 0.9208
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.1278 0.3751
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0011 0.017 0.0228
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0033 0.1205 0.2054
Brugia malayi Cathepsin L-like cysteine proteinase 0.0022 0.0694 0.1153
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Entamoeba histolytica cysteine proteinase, putative 0.0033 0.1205 0.2538
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
Brugia malayi CXXC zinc finger family protein 0.0029 0.103 0.1745
Mycobacterium ulcerans beta-lactamase 0.0035 0.1278 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.08 0.0677
Trypanosoma cruzi major cysteine proteinase, putative 0.01 0.4286 0.7656
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Trypanosoma cruzi cysteine peptidase, putative 0.0033 0.1205 0.1924
Brugia malayi cathepsin L-like precursor 0.0022 0.0694 0.1153
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0081 0.3407 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0084 0.0245
Mycobacterium leprae Probable lipase LipE 0.0035 0.1278 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Onchocerca volvulus 0.0033 0.1205 0.1019
Echinococcus multilocularis cathepsin L 0.0017 0.0456 0.1337
Brugia malayi hypothetical protein 0.0016 0.0396 0.0626
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Brugia malayi MH2 domain containing protein 0.012 0.5256 0.9208
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.08 0.1171
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Trypanosoma cruzi cysteine proteinase, putative 0.0017 0.0456 0.053
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1278 0.3751
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0171 0.0502
Plasmodium vivax vivapain-2 0.0033 0.1205 0.3195
Loa Loa (eye worm) beta-lactamase 0.0035 0.1278 0.2184
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0041 0.012
Loa Loa (eye worm) ctsf protein 0.0033 0.1205 0.2054
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Echinococcus granulosus cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Plasmodium vivax vivapain-3 0.0017 0.0456 0.0881
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Onchocerca volvulus 0.0033 0.1205 0.1019
Toxoplasma gondii cathepsin CPL 0.0033 0.1205 0.1552
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.5256 0.9208
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.2255 0.558
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Echinococcus granulosus smad 0.0008 0.0041 0.012
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Echinococcus granulosus Smad4 0.0008 0.0041 0.012
Loa Loa (eye worm) hypothetical protein 0.013 0.5705 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.1278 0.2184
Onchocerca volvulus Huntingtin homolog 0.013 0.5705 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0033 0.1205 0.2538
Schistosoma mansoni hypothetical protein 0.0011 0.0171 0.0502
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Onchocerca volvulus 0.0035 0.1278 0.1166
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.0033 0.1205 0.2054
Trypanosoma cruzi cysteine peptidase, putative 0.0017 0.0456 0.053
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0694 0.0807
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538

Activities

Activity type Activity value Assay description Source Reference
Max fall in blood pressure (functional) = 10 mmHg Maximum fall in systolic blood pressure, intervals from 1 to 6 hours at a dose of 10 mg/kg administered per orally ChEMBL. 6631915

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.

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