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
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1664 1
Loa Loa (eye worm) POT family protein 0.0126 0.3463 0.5072
Onchocerca volvulus 0.0035 0.0646 0.4724
Loa Loa (eye worm) hypothetical protein 0.0048 0.1045 0.153
Loa Loa (eye worm) beta-lactamase 0.0035 0.0646 0.0946
Echinococcus granulosus calpain 0.002 0.019 0.0044
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.6512 1
Echinococcus multilocularis geminin 0.0337 1 1
Trichomonas vaginalis esterase, putative 0.0035 0.0646 0.3291
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0646 0.3291
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.3818 0.3726
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.3502 0.3405
Echinococcus granulosus chromobox protein 1 0.0068 0.1664 0.154
Loa Loa (eye worm) hypothetical protein 0.004 0.0792 0.116
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0147 0.0215
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0828 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Mycobacterium ulcerans hypothetical protein 0.0035 0.0646 0.3803
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0646 0.0946
Brugia malayi calpain family protein 1 0.0054 0.1235 0.1809
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0235 0.6828 1
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.019 0.0044
Echinococcus multilocularis chromobox protein 1 0.0068 0.1664 0.154
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1355 0.1226
Echinococcus multilocularis hypothetical protein 0.002 0.019 0.0044
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.146 0.1333
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0147 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0646 0.0507
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0646 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0646 0.0507
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0975 0.1428
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Schistosoma mansoni hypothetical protein 0.0337 1 1
Schistosoma mansoni chromobox protein 0.0068 0.1664 0.154
Loa Loa (eye worm) hypothetical protein 0.003 0.0483 0.0708
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0646 0.3291
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0646 0.0784
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1664 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1355 0.92
Schistosoma mansoni calpain C (C02 family) 0.002 0.019 0.0044
Toxoplasma gondii ABC1 family protein 0.0035 0.0646 0.3803
Echinococcus multilocularis calpain 5 0.002 0.019 0.0044
Brugia malayi POT family protein 0.0126 0.3463 0.5072
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0054 0.1235 0.1104
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Brugia malayi chromobox protein homolog 3 0.0038 0.0738 0.1081
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.3502 0.3405
Loa Loa (eye worm) calpain family protein 1 0.004 0.0792 0.116
Leishmania major hypothetical protein, conserved 0.0014 0.0006 0.004
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Loa Loa (eye worm) calpain 0.002 0.019 0.0279
Mycobacterium ulcerans beta-lactamase 0.0035 0.0646 0.3803
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.019 0.2944
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0646 0.0507
Echinococcus granulosus calpain 7 C02 family 0.002 0.019 0.0044
Brugia malayi beta-lactamase family protein 0.0035 0.0646 0.0946
Echinococcus granulosus chromobox protein 1 0.0068 0.1664 0.154
Mycobacterium leprae Probable lipase LipE 0.0035 0.0646 0.5
Echinococcus multilocularis calpain 0.002 0.019 0.0044
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.146 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0646 0.0784
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0147 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0646 0.0946
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0738 0.7399
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.1355 0.928
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0646 0.0784
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.0006 0.0089
Loa Loa (eye worm) hypothetical protein 0.0038 0.0738 0.1081
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0147 0.1005
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0646 0.0507
Loa Loa (eye worm) hypothetical protein 0.0054 0.1235 0.1809
Trypanosoma brucei antigen, putative 0.002 0.019 0.2944
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.019 0.0044
Schistosoma mansoni chromobox protein 0.0068 0.1664 0.154
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.146 0.1333
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0147 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0646 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0646 0.3291
Brugia malayi follicle stimulating hormone receptor 0.0235 0.6828 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.1355 0.1226
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0646 0.0784
Echinococcus granulosus calpain A 0.0057 0.1311 0.1181
Echinococcus granulosus calpain 5 0.002 0.019 0.0044
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0646 1
Leishmania major hypothetical protein, conserved 0.0035 0.0646 0.4426
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Brugia malayi calpain 7 0.002 0.019 0.0279
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1355 0.1984
Brugia malayi calpain family protein 1 0.0054 0.1235 0.1809
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0147 0.5
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.019 0.0044
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0147 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.146 0.1333
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.0006 0.0089
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0646 0.3803
Mycobacterium ulcerans lipase LipD 0.0035 0.0646 0.3803
Echinococcus multilocularis chromobox protein 1 0.0068 0.1664 0.154
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Echinococcus granulosus calpain A 0.002 0.019 0.0044
Echinococcus multilocularis calpain A 0.0057 0.1311 0.1181
Echinococcus multilocularis calpain family protein 1, d 0.004 0.0792 0.0655
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Onchocerca volvulus 0.0035 0.0646 0.4724
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0828 0.449
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0646 0.3803
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1664 0.2437
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.1355 0.1898
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0147 0.2271
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0057 0.1311 0.1181
Brugia malayi beta-lactamase 0.0035 0.0646 0.0946
Plasmodium vivax calpain, putative 0.002 0.019 0.0871
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0147 0.2271
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Schistosoma mansoni hypothetical protein 0.0127 0.3502 0.3405
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0646 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0738 0.3899
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0646 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.146 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1355 0.1226
Brugia malayi beta-lactamase family protein 0.0035 0.0646 0.0946
Brugia malayi Heterochromatin protein 1 0.0068 0.1664 0.2437
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.146 1
Schistosoma mansoni hypothetical protein 0.0337 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.1627
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Onchocerca volvulus 0.0034 0.0602 0.3449
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0828 0.449
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1355 0.92
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0646 0.0784
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.146 0.2063
Schistosoma mansoni calpain (C02 family) 0.002 0.019 0.0044
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0057 0.1311 0.1181
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0394 0.1627
Loa Loa (eye worm) calpain family protein 1 0.0054 0.1235 0.1809
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.019 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0738 0.3899
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0147 0.2271
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0646 0.0784
Loa Loa (eye worm) hypothetical protein 0.0034 0.0602 0.0882
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0646 0.0784
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.1303
Mycobacterium tuberculosis Conserved protein 0.0035 0.0646 0.0784
Schistosoma mansoni hypothetical protein 0.005 0.1121 0.0989
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.0946
Brugia malayi Cytochrome P450 family protein 0.0046 0.0975 0.1428
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.146 0.1333
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.019 0.2944
Onchocerca volvulus 0.0035 0.0646 0.4724
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.1234 0.1807
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.019 0.2944
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3818 0.3726
Trypanosoma brucei calpain-like protein, putative 0.002 0.019 0.2944
Trypanosoma brucei 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
Schistosoma mansoni thyroid hormone receptor 0.0138 0.3818 0.3726

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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