Detailed information for compound 138359

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.504 | Formula: C27H36Cl2N4O6
  • H donors: 2 H acceptors: 5 LogP: 4.15 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(Cc1cccc(c1)C(=O)OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl)CCN(CC)CC
  • InChi: 1S/C27H36Cl2N4O6/c1-4-31(5-2)14-15-32(6-3)17-19-8-7-9-21(16-19)27(36)39-18-23(30-26(35)25(28)29)24(34)20-10-12-22(13-11-20)33(37)38/h7-13,16,23-25,34H,4-6,14-15,17-18H2,1-3H3,(H,30,35)
  • InChiKey: PMJZTDYLYJVJCN-UHFFFAOYSA-N  


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
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0115 0.0562
Loa Loa (eye worm) hypothetical protein 0.0025 0.0563 0.0588
Onchocerca volvulus 0.0033 0.0862 0.091
Loa Loa (eye worm) hypothetical protein 0.0052 0.1619 0.1703
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.1193 0.1258
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0768 0.142
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.1193 0.1218
Schistosoma mansoni alpha glucosidase 0.0037 0.1053 0.1953
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.1191 0.1252
Schistosoma mansoni survival motor neuron protein 0.0051 0.1583 0.2943
Echinococcus granulosus GPCR family 2 0.0016 0.021 0.0217
Brugia malayi CXXC zinc finger family protein 0.0033 0.0862 0.0909
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.1161 0.9736
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1381 0.2566
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.1161 0.9726
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.1193 0.1253
Mycobacterium tuberculosis Conserved protein 0.0041 0.1193 0.1148
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0182 0.6831 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0012 0.0051 0.0048
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0696 0.0729
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.1161 0.1225
Brugia malayi hypothetical protein 0.0025 0.0563 0.0593
Trichomonas vaginalis set domain proteins, putative 0.0235 0.8961 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0182 0.6831 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0051 0.0054
Schistosoma mansoni hypothetical protein 0.0016 0.021 0.0377
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0009 0.0004
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0182 0.6831 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0768 0.0805
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1053 0.106
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.021 0.0217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1381 0.2566
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.1161 0.9726
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Mycobacterium leprae Probable lipase LipE 0.0041 0.1193 0.1684
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1619 0.1708
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1161 0.1183
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.1161 0.9726
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.1193 0.1218
Brugia malayi Latrophilin receptor protein 2 0.0016 0.021 0.0222
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.1053 0.106
Schistosoma mansoni hypothetical protein 0.0035 0.0967 0.1792
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.6294 0.6636
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0563 0.0755
Onchocerca volvulus 0.003 0.0768 0.0805
Entamoeba histolytica hypothetical protein 0.0041 0.1191 1
Onchocerca volvulus 0.0041 0.1193 0.1282
Leishmania major hypothetical protein, conserved 0.0025 0.0563 0.4482
Mycobacterium tuberculosis Conserved protein 0.0041 0.1193 0.1148
Plasmodium vivax SET domain protein, putative 0.003 0.0768 0.1058
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.6294 0.6636
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0012 0.0051 0.0048
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1053 0.106
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0012 0.0051 0.0048
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.1193 0.1148
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.1053 0.106
Brugia malayi beta-lactamase family protein 0.0041 0.1193 0.1258
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.1053 0.8785
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0563 0.4482
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.6294 0.6636
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.021 0.0217
Leishmania major hypothetical protein, conserved 0.0041 0.1193 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.1161 0.9726
Brugia malayi hypothetical protein 0.0248 0.9482 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.1191 0.1252
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.2367 0.441
Brugia malayi MH2 domain containing protein 0.0136 0.4978 0.5249
Schistosoma mansoni hypothetical protein 0.0016 0.021 0.0377
Schistosoma mansoni cpg binding protein 0.0035 0.0936 0.1735
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1381 0.1452
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.1161 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0182 0.6831 1
Leishmania major glycosyl hydrolase-like protein 0.0014 0.0115 0.0562
Trypanosoma brucei glycosyl hydrolase-like protein 0.0014 0.0115 0.0562
Brugia malayi Glycosyl hydrolases family 31 protein 0.0014 0.0115 0.0121
Loa Loa (eye worm) oxidoreductase 0.0012 0.0051 0.0048
Schistosoma mansoni dihydropteridine reductase 0.0012 0.0051 0.0079
Schistosoma mansoni cpg binding protein 0.0035 0.0936 0.1735
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0768 0.0805
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.1193 0.1253
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.1161 0.1638
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.6294 0.6636
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0012 0.0051 0.0048
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0014 0.0115 0.0562
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.1053 0.1106
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.1053 0.8785
Onchocerca volvulus 0.0041 0.1193 0.1282
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.1053 0.106
Loa Loa (eye worm) hypothetical protein 0.0016 0.021 0.0217
Mycobacterium tuberculosis Conserved protein 0.0041 0.1193 0.1148
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0768 0.0805
Entamoeba histolytica hypothetical protein 0.0041 0.1191 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.1193 1
Onchocerca volvulus 0.0051 0.1583 0.1719
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0182 0.6831 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0182 0.6831 1
Schistosoma mansoni hypothetical protein 0.0041 0.1191 0.2212
Echinococcus granulosus survival motor neuron protein 1 0.0248 0.9482 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.1161 0.122
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0115 0.0562
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.1193 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.1053 0.111
Trypanosoma brucei glucosidase, putative 0.0037 0.1053 0.8776
Echinococcus multilocularis survival motor neuron protein 1 0.0248 0.9482 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0563 0.0755
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.1193 0.1148
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.1161 0.1116
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0182 0.6831 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0115 0.0116
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.1053 0.1106
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1053 0.106
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.1191 0.2212
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.1161 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.1193 0.1684
Brugia malayi hypothetical protein 0.0041 0.1191 0.1257
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0563 0.0755
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.1193 0.2214
Schistosoma mansoni hypothetical protein 0.0016 0.021 0.0377
Schistosoma mansoni alpha-glucosidase 0.0145 0.5356 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.1193 0.1148
Loa Loa (eye worm) beta-lactamase 0.0041 0.1193 0.1253
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.1193 0.1218
Echinococcus granulosus cpg binding protein 0.0035 0.0936 0.0983
Brugia malayi beta-lactamase 0.0041 0.1193 0.1258
Onchocerca volvulus 0.0098 0.3454 0.3819
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.1161 0.122
Toxoplasma gondii ABC1 family protein 0.0041 0.1193 0.1684
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1053 0.8776
Toxoplasma gondii exonuclease III APE 0.004 0.1161 0.1638
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.1193 0.1148
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.1193 0.1218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1381 0.1452
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1381 0.2566
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0768 0.142
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0014 0.0115 0.0072
Entamoeba histolytica hypothetical protein 0.0041 0.1191 1
Onchocerca volvulus 0.0041 0.1193 0.1282
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.1193 0.1684
Loa Loa (eye worm) hypothetical protein 0.0035 0.0967 0.1015
Trichomonas vaginalis hypothetical protein 0.0182 0.6831 0.7592
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.021 0.0217
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0967 0.102
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1583 0.1669
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0768 0.1058
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.1193 0.2214
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1053 0.106
Schistosoma mansoni ap endonuclease 0.004 0.1161 0.2156
Schistosoma mansoni alpha-glucosidase 0.0145 0.5356 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1619 0.1703
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0563 0.4482
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.1193 0.1148
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.021 0.0217
Mycobacterium ulcerans beta-lactamase 0.0041 0.1193 0.1684
Schistosoma mansoni hypothetical protein 0.0051 0.1583 0.2943
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.021 0.0222
Schistosoma mansoni cpg binding protein 0.0033 0.0862 0.1596
Echinococcus multilocularis cpg binding protein 0.0035 0.0936 0.0983
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.021 0.0217
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.7823 0.8249
Schistosoma mansoni hypothetical protein 0.0016 0.021 0.0377
Loa Loa (eye worm) hypothetical protein 0.003 0.0768 0.0805
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.1193 0.1253
Trichomonas vaginalis esterase, putative 0.0041 0.1193 0.1218
Loa Loa (eye worm) hypothetical protein 0.0248 0.9482 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1161 0.1638
Mycobacterium ulcerans lipase LipD 0.0041 0.1193 0.1684
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.4978 0.5247
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1381 0.1452
Brugia malayi Pre-SET motif family protein 0.0207 0.7823 0.825
Mycobacterium leprae conserved hypothetical protein 0.0041 0.1193 0.1684
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.1053 0.106
Entamoeba histolytica hypothetical protein 0.0041 0.1191 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.4978 0.5247
Loa Loa (eye worm) hypothetical protein 0.0012 0.0051 0.0048
Trichomonas vaginalis ap endonuclease, putative 0.004 0.1161 0.1183
Brugia malayi Pre-SET motif family protein 0.003 0.0768 0.081
Loa Loa (eye worm) hypothetical protein 0.0041 0.1193 0.1253
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.2072 0.2981
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1053 0.8776
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0768 0.142
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1619 0.1708
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0182 0.6831 0.6814
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.1161 0.1638
Brugia malayi hypothetical protein 0.0016 0.0207 0.0218
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.1193 0.1218
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0563 0.4482
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.1193 0.1148
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.1053 0.1106
Mycobacterium ulcerans hypothetical protein 0.0041 0.1193 0.1684
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0563 0.0755
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.6294 0.6637
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.1193 0.1148
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0009 0.0004
Brugia malayi beta-lactamase family protein 0.0041 0.1193 0.1258
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0012 0.0051 0.0079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1381 0.1452
Schistosoma mansoni ap endonuclease 0.004 0.1161 0.2156
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1381 0.1452
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0768 0.142
Echinococcus multilocularis GPCR, family 2 0.0016 0.021 0.0217
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.1161 0.122
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.1053 0.106
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1381 0.1456
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0.1161 0.1638
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.1193 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.1053 0.1478
Plasmodium vivax hypothetical protein, conserved 0.0041 0.1193 0.1684
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0862 0.0904
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0051 0.0054
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.1053 0.8776
Onchocerca volvulus 0.0235 0.8961 1

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) = 0.9 min Ester prodrugs: T1/2 in human plasma ChEMBL. 2585438
T1/2 (ADMET) = 0.9 min Ester prodrugs: T1/2 in human plasma ChEMBL. 2585438

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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