Detailed information for compound 1039142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.902 | Formula: C21H26ClN3O4
  • 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/t19-,20+;/m1./s1
  • InChiKey: IOZDQEOJBIVZDL-FDOHDBATSA-N  

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
Leishmania major hypothetical protein, conserved 0.0035 0.1278 0.1008
Onchocerca volvulus 0.0029 0.103 0.067
Trypanosoma cruzi cysteine peptidase, putative 0.0033 0.1205 0.1924
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0081 0.3407 0.5799
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Leishmania major cysteine peptidase A (CPA) 0.0033 0.1205 0.0853
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0041 0.012
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0017 0.0456 0.053
Brugia malayi Cathepsin L-like precursor 0.0022 0.0694 0.1153
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
Entamoeba histolytica cysteine proteinase, putative 0.0033 0.1205 0.2538
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.08 0.1945
Echinococcus multilocularis cathepsin L cysteine protease 0.0033 0.1205 0.3535
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.08 0.0677
Onchocerca volvulus Huntingtin homolog 0.013 0.5705 1
Loa Loa (eye worm) ctsf protein 0.0033 0.1205 0.2054
Echinococcus granulosus smad 0.0008 0.0041 0.012
Onchocerca volvulus 0.0033 0.1205 0.1019
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.2565 0.7529
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.1278 0.2184
Echinococcus multilocularis smad 0.0008 0.0041 0.012
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1278 0.2787
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Schistosoma mansoni Smad4 0.0008 0.0041 0.012
Plasmodium falciparum cysteine proteinase falcipain 3 0.0033 0.1205 0.2538
Echinococcus granulosus cathepsin L 0.0017 0.0456 0.1337
Onchocerca volvulus 0.0033 0.1205 0.1019
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.2255 0.558
Mycobacterium leprae Probable lipase LipE 0.0035 0.1278 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Toxoplasma gondii ABC1 family protein 0.0035 0.1278 0.1834
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0081 0.3407 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0011 0.017 0.0228
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.0694 0.0807
Mycobacterium ulcerans hypothetical protein 0.0035 0.1278 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0084 0.0245
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0171 0.0502
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Trypanosoma cruzi cysteine protease, putative 0.0017 0.0456 0.053
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0033 0.1205 0.2538
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0033 0.1205 0.2538
Brugia malayi cathepsin L-like precursor 0.0022 0.0694 0.1153
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1278 0.3751
Onchocerca volvulus 0.0035 0.1278 0.1166
Brugia malayi beta-lactamase 0.0035 0.1278 0.2184
Loa Loa (eye worm) cysteine protease 0.0033 0.1205 0.2054
Echinococcus multilocularis cathepsin L cysteine protease 0.0033 0.1205 0.3535
Onchocerca volvulus 0.0035 0.1278 0.1166
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.1278 0.5
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 Cathepsin L homolog 0.0033 0.1205 0.1019
Echinococcus multilocularis cathepsin L 0.0017 0.0456 0.1337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.013 0.5705 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1278 0.2787
Brugia malayi Cathepsin L-like cysteine proteinase 0.0022 0.0694 0.1153
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni cpg binding protein 0.0031 0.1108 0.3251
Schistosoma mansoni cathepsin F (C01 family) 0.0033 0.1205 0.3535
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0041 0.012
Brugia malayi cathepsin F-like cysteine proteinase 0.0011 0.017 0.0228
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
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
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Brugia malayi Cathepsin L-like precursor 0.0011 0.017 0.0228
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Schistosoma mansoni smad 0.0008 0.0041 0.012
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1278 0.5
Brugia malayi hypothetical protein 0.0025 0.08 0.134
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0011 0.017 0.0228
Brugia malayi MH2 domain containing protein 0.012 0.5256 0.9208
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0081 0.3407 1
Echinococcus granulosus cathepsin l1 0.0022 0.0694 0.2036
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0081 0.3407 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0033 0.1205 0.3535
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Plasmodium vivax vivapain-3 0.0017 0.0456 0.0881
Echinococcus granulosus cysteine protease 0.0017 0.0456 0.1337
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
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
Entamoeba histolytica cysteine proteinase, putative 0.0033 0.1205 0.2538
Schistosoma mansoni cpg binding protein 0.0031 0.1108 0.3251
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.1278 0.3751
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
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
Trypanosoma cruzi cruzipain precursor, putative 0.0127 0.5546 1
Onchocerca volvulus 0.0033 0.1205 0.1019
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0456 0.0732
Onchocerca volvulus 0.0033 0.1205 0.1019
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Brugia malayi Papain family cysteine protease containing protein 0.0033 0.1205 0.2054
Loa Loa (eye worm) beta-lactamase 0.0035 0.1278 0.2184
Onchocerca volvulus Huntingtin homolog 0.013 0.5705 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.08 0.1171
Onchocerca volvulus 0.0033 0.1205 0.1019
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0041 0.012
Loa Loa (eye worm) fibroinase 0.0033 0.1205 0.2054
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Onchocerca volvulus 0.0033 0.1205 0.1019
Brugia malayi hypothetical protein 0.013 0.5705 1
Echinococcus granulosus cathepsin L cysteine protease 0.0017 0.0456 0.1337
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0041 0.012
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0084 0.0245
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Plasmodium vivax unspecified product 0.0017 0.0456 0.0881
Plasmodium vivax vivapain-2 0.0033 0.1205 0.3195
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0033 0.1205 0.2054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1278 0.3422
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.1278 0.5
Echinococcus granulosus cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Onchocerca volvulus Cathepsin L homolog 0.0033 0.1205 0.1019
Trypanosoma cruzi major cysteine proteinase, putative 0.01 0.4286 0.7656
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
Echinococcus granulosus cathepsin l1 0.0033 0.1205 0.3535
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Echinococcus granulosus Smad4 0.0008 0.0041 0.012
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.1278 0.2184
Mycobacterium ulcerans lipase LipD 0.0035 0.1278 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.5256 0.9208
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0694 0.0807
Onchocerca volvulus Cathepsin F homolog 0.0033 0.1205 0.1019
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0041 0.012
Loa Loa (eye worm) hypothetical protein 0.0035 0.1278 0.2184
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Plasmodium vivax vivapain-2 0.0033 0.1205 0.3195
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Trypanosoma cruzi cysteine proteinase, putative 0.0017 0.0456 0.053
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0081 0.3407 0.5494
Brugia malayi CXXC zinc finger family protein 0.0029 0.103 0.1745
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Loa Loa (eye worm) hypothetical protein 0.0033 0.1205 0.2054
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1278 0.3751
Echinococcus granulosus cpg binding protein 0.0031 0.1108 0.3251
Trypanosoma cruzi cysteine proteinase, putative 0.0017 0.0456 0.053
Brugia malayi beta-lactamase family protein 0.0035 0.1278 0.2184
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0017 0.0456 0.1337
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Echinococcus multilocularis Smad4 0.0008 0.0041 0.012
Leishmania major cathepsin L-like protease 0.0033 0.1205 0.0853
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.5546 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0694 0.1153
Brugia malayi Cathepsin L-like precursor 0.0022 0.0694 0.1153
Echinococcus multilocularis cysteine protease 0.0033 0.1205 0.3535
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.1278 0.1616
Onchocerca volvulus 0.0035 0.1278 0.1166
Loa Loa (eye worm) hypothetical protein 0.013 0.5705 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Leishmania major cathepsin L-like protease 0.0127 0.5546 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.08 0.1171
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0081 0.3407 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1278 0.2061
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.0694 0.0807
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.1278 0.3751
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0081 0.3407 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0116 0.5035 0.905
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni cpg binding protein 0.0029 0.103 0.3022
Loa Loa (eye worm) hypothetical protein 0.0011 0.017 0.0228
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1278 0.2061
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0081 0.3407 0.6022
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0033 0.1205 0.2538
Trichomonas vaginalis esterase, putative 0.0035 0.1278 0.2787
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.5256 0.9208
Mycobacterium ulcerans beta-lactamase 0.0035 0.1278 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.08 0.1167
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1278 0.2787
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.08 0.1167
Brugia malayi beta-lactamase family protein 0.0035 0.1278 0.2184
Schistosoma mansoni cathepsin F (C01 family) 0.0033 0.1205 0.3535
Schistosoma mansoni smad1 5 8 and 0.0008 0.0041 0.012
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
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Echinococcus multilocularis cpg binding protein 0.0031 0.1108 0.3251
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0033 0.1205 0.2054
Trypanosoma cruzi cysteine peptidase, putative 0.0017 0.0456 0.053
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0033 0.1205 0.3535
Toxoplasma gondii cathepsin CPL 0.0033 0.1205 0.1552
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Echinococcus multilocularis 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
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0171 0.0502
Schistosoma mansoni hypothetical protein 0.0011 0.0171 0.0502
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0033 0.1205 0.2538
Brugia malayi hypothetical protein 0.0016 0.0396 0.0626
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0081 0.3407 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.103 0.1745
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0081 0.3407 0.5943
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0033 0.1205 0.2538
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0694 0.2036
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0078 0.0065
Brugia malayi Cathepsin L-like precursor 0.0033 0.1205 0.2054
Schistosoma mansoni cathepsin s 0.0011 0.017 0.05
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.5546 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0084 0.0075
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0033 0.1205 0.2538
Entamoeba histolytica cysteine protease, putative 0.0033 0.1205 0.2538

Activities

No activities found for this compound.

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

No literature references available for this target.

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