Detailed information for compound 915459

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.54 | Formula: C25H23N4O4S+
  • H donors: 1 H acceptors: 3 LogP: 7.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc2OCOc2cc1CCCCc1sc(n[n+]1c1ccccc1)Nc1ccccc1
  • InChi: 1S/C25H23N4O4S/c30-29(31)21-16-23-22(32-17-33-23)15-18(21)9-7-8-14-24-28(20-12-5-2-6-13-20)27-25(34-24)26-19-10-3-1-4-11-19/h1-6,10-13,15-16H,7-9,14,17H2,(H,26,27)/q+1
  • InChiKey: NBFNWLXQIJRHCK-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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0646 0.0946
Leishmania major hypothetical protein, conserved 0.0035 0.0646 0.4426
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1664 0.2437
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0738 0.3899
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0646 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0828 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Brugia malayi beta-lactamase family protein 0.0035 0.0646 0.0946
Schistosoma mansoni chromobox protein 0.0068 0.1664 0.154
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.146 0.1333
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1355 0.1226
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.019 0.2944
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0646 0.3803
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.3818 0.3726
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.1355 0.928
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.019 0.0044
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.6512 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Brugia malayi follicle stimulating hormone receptor 0.0235 0.6828 1
Schistosoma mansoni hypothetical protein 0.0337 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0147 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Echinococcus multilocularis hypothetical protein 0.002 0.019 0.0044
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.3502 0.3405
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Loa Loa (eye worm) beta-lactamase 0.0035 0.0646 0.0946
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0646 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Loa Loa (eye worm) calpain 0.002 0.019 0.0279
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0975 0.1428
Schistosoma mansoni calpain (C02 family) 0.002 0.019 0.0044
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0646 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.146 1
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.019 0.0044
Echinococcus multilocularis chromobox protein 1 0.0068 0.1664 0.154
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0646 0.0507
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0147 0.5
Echinococcus granulosus calpain 7 C02 family 0.002 0.019 0.0044
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.146 0.1333
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Echinococcus granulosus calpain A 0.0057 0.1311 0.1181
Mycobacterium ulcerans beta-lactamase 0.0035 0.0646 0.3803
Schistosoma mansoni hypothetical protein 0.005 0.1121 0.0989
Schistosoma mansoni chromobox protein 0.0068 0.1664 0.154
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3818 0.3726
Brugia malayi calpain family protein 1 0.0054 0.1235 0.1809
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.019 0.0044
Mycobacterium ulcerans lipase LipD 0.0035 0.0646 0.3803
Echinococcus multilocularis calpain 0.002 0.019 0.0044
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.1355 0.1226
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0646 0.0507
Trypanosoma brucei antigen, putative 0.002 0.019 0.2944
Echinococcus granulosus chromobox protein 1 0.0068 0.1664 0.154
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0147 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.1627
Brugia malayi chromobox protein homolog 3 0.0038 0.0738 0.1081
Echinococcus granulosus calpain 5 0.002 0.019 0.0044
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1355 0.1984
Mycobacterium leprae Probable lipase LipE 0.0035 0.0646 0.5
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1664 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0147 0.2271
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0646 0.3803
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.019 0.0044
Mycobacterium ulcerans hypothetical protein 0.0035 0.0646 0.3803
Loa Loa (eye worm) hypothetical protein 0.0038 0.0738 0.1081
Plasmodium vivax calpain, putative 0.002 0.019 0.0871
Loa Loa (eye worm) hypothetical protein 0.004 0.0792 0.116
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.0006 0.0089
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1664 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0738 0.7399
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.1355 0.1898
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.146 0.1333
Echinococcus granulosus calpain 0.002 0.019 0.0044
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0057 0.1311 0.1181
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0646 0.3291
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Brugia malayi Heterochromatin protein 1 0.0068 0.1664 0.2437
Loa Loa (eye worm) hypothetical protein 0.0054 0.1235 0.1809
Brugia malayi Cytochrome P450 family protein 0.0046 0.0975 0.1428
Echinococcus multilocularis chromobox protein 1 0.0068 0.1664 0.154
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0646 0.0507
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0147 0.5
Brugia malayi beta-lactamase 0.0035 0.0646 0.0946
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0828 0.449
Leishmania major hypothetical protein, conserved 0.0014 0.0006 0.004
Onchocerca volvulus 0.0035 0.0646 0.4724
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0147 0.2271
Toxoplasma gondii ABC1 family protein 0.0035 0.0646 0.3803
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0646 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.1627
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Echinococcus granulosus chromobox protein 1 0.0068 0.1664 0.154
Trichomonas vaginalis esterase, putative 0.0035 0.0646 0.3291
Schistosoma mansoni hypothetical protein 0.0337 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.1234 0.1807
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0646 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Onchocerca volvulus 0.0035 0.0646 0.4724
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1355 0.92
Onchocerca volvulus 0.0035 0.0646 0.4724
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0646 0.3291
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Echinococcus multilocularis calpain 5 0.002 0.019 0.0044
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1355 0.92
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0054 0.1235 0.1104
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.3502 0.3405
Loa Loa (eye worm) POT family protein 0.0126 0.3463 0.5072
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0646 0.0784
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.0006 0.0089
Loa Loa (eye worm) calpain family protein 1 0.0054 0.1235 0.1809
Onchocerca volvulus 0.0034 0.0602 0.3449
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0646 0.0784
Loa Loa (eye worm) hypothetical protein 0.003 0.0483 0.0708
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0646 0.0946
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3818 0.3726
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0646 0.0784
Echinococcus multilocularis calpain A 0.0057 0.1311 0.1181
Loa Loa (eye worm) hypothetical protein 0.0048 0.1045 0.153
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Schistosoma mansoni hypothetical protein 0.0127 0.3502 0.3405
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.146 0.1333
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0646 0.0784
Loa Loa (eye worm) calpain family protein 1 0.004 0.0792 0.116
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0738 0.3899
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0147 0.0215
Brugia malayi beta-lactamase family protein 0.0035 0.0646 0.0946
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0646 0.0784
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0646 0.0784
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0147 0.2271
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0147 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Echinococcus multilocularis calpain family protein 1, d 0.004 0.0792 0.0655
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.146 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Schistosoma mansoni calpain C (C02 family) 0.002 0.019 0.0044
Brugia malayi calpain 7 0.002 0.019 0.0279
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0646 0.0507
Loa Loa (eye worm) hypothetical protein 0.0034 0.0602 0.0882
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0235 0.6828 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0646 0.0784
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.146 0.2063
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0147 0.0215
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0147 0.1005
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Brugia malayi POT family protein 0.0126 0.3463 0.5072
Echinococcus granulosus calpain A 0.002 0.019 0.0044
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0828 0.449
Echinococcus multilocularis geminin 0.0337 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1355 0.1226
Brugia malayi calpain family protein 1 0.0054 0.1235 0.1809

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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