Detailed information for compound 60502

Basic information

Technical information
  • TDR Targets ID: 60502
  • Name: [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 4-tert-butylbenzenesulfonate
  • MW: 411.471 | Formula: C22H21NO5S
  • H donors: 0 H acceptors: 4 LogP: 4.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=C(N2CC2)C(=O)c2c1c(ccc2)OS(=O)(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C22H21NO5S/c1-22(2,3)14-7-9-15(10-8-14)29(26,27)28-19-6-4-5-16-20(19)18(24)13-17(21(16)25)23-11-12-23/h4-10,13H,11-12H2,1-3H3
  • InChiKey: UFXITINRXJOWMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-(aziridin-1-yl)-5,8-dioxo-1-naphthyl] 4-tert-butylbenzenesulfonate
  • 4-tert-butylbenzenesulfonic acid [6-(1-aziridinyl)-5,8-dioxo-1-naphthyl] ester
  • [6-(aziridin-1-yl)-5,8-dioxo-naphthalen-1-yl] 4-tert-butylbenzenesulfonate
  • 4-tert-butylbenzenesulfonic acid (6-ethylenimino-5,8-diketo-1-naphthyl) ester
  • 2-aziridinyl-1,4-naphthoquinon-5-yl 4-tert-butylbenzenesulfonate
  • 133042-00-9
  • 2-Anqbb
  • Benzenesulfonic acid, 4-(1,1-dimethylethyl)-, 6-(1-aziridinyl)-5,8-dihydro-5,8-dioxo-1-naphthalenyl ester

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 Inhibitor of Apoptosis domain containing protein 0.0133 0.2742 0.4625
Mycobacterium leprae PROBABLE HYDROLASE 0.0072 0.1185 0.571
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0263 1
Plasmodium vivax pyruvate kinase, putative 0.0032 0.0174 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0085 0.0144
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0085 0.0144
Brugia malayi Matrixin family protein 0.0059 0.0856 0.1404
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0214 0.4834 0.8195
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0887 0.1457
Onchocerca volvulus Matrilysin homolog 0.0131 0.2694 0.4542
Loa Loa (eye worm) hypothetical protein 0.0072 0.1185 0.1155
Loa Loa (eye worm) hypothetical protein 0.0061 0.0907 0.0876
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0507 0.086
Brugia malayi Cell death protein 3 precursor 0.0061 0.0907 0.1491
Loa Loa (eye worm) matrixin family protein 0.0131 0.2694 0.2669
Trypanosoma cruzi oligopeptidase b 0.0102 0.1949 0.3271
Brugia malayi Inositol-1 0.0036 0.0263 0.0392
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0918 0.151
Echinococcus multilocularis acylamino acid releasing enzyme 0.0027 0.0033 0.0057
Echinococcus multilocularis pyruvate kinase 0.0032 0.0174 0.0296
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0263 0.0392
Onchocerca volvulus 0.0133 0.2742 0.4625
Loa Loa (eye worm) hypothetical protein 0.0133 0.2742 0.2718
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0918 0.0888
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0263 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0907 0.0876
Loa Loa (eye worm) hypothetical protein 0.0059 0.0856 0.0825
Onchocerca volvulus Matrix metalloproteinase homolog 0.0131 0.2694 0.4542
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0263 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0263 0.0392
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0808
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0918 0.151
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0174 0.0241
Brugia malayi RNA binding protein 0.0061 0.0918 0.151
Onchocerca volvulus 0.0059 0.0856 0.1404
Echinococcus multilocularis caspase 2 0.0061 0.0907 0.1539
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0102 0.1949 0.3271
Brugia malayi Matrixin family protein 0.0059 0.0856 0.1404
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.0174 0.0241
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0102 0.1949 0.3538
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0072 0.1185 0.1966
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0102 0.1949 0.3271
Onchocerca volvulus Matrilysin homolog 0.0059 0.0856 0.1404
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0102 0.1949 0.3271
Brugia malayi Matrixin family protein 0.0059 0.0856 0.1404
Schistosoma mansoni inositol monophosphatase 0.0036 0.0263 0.0392
Echinococcus granulosus apoptotic protease activating factor 1 0.0061 0.0907 0.1491
Schistosoma mansoni pyruvate kinase 0.0032 0.0174 0.0241
Schistosoma mansoni pyruvate kinase 0.0032 0.0174 0.0241
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0887 0.1457
Loa Loa (eye worm) hypothetical protein 0.0032 0.0174 0.0141
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0133 0.2742 0.4625
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0263 0.0392
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.004 0.0371 0.0576
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0918 0.0888
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0887 0.1505
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0887 0.1457
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0085 0.0144
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0133 0.2742 0.4625
Brugia malayi Pyruvate kinase, M2 isozyme 0.0032 0.0174 0.0241
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0085 0.0088
Trypanosoma cruzi oligopeptidase b 0.0102 0.1949 0.3271
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0214 0.4834 0.8205
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0027 0.0033 0.0057
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0263 0.0392
Loa Loa (eye worm) hypothetical protein 0.0416 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0887 0.4012
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0165 0.0225
Loa Loa (eye worm) RNA binding protein 0.0061 0.0918 0.0888
Trypanosoma cruzi prolyl endopeptidase 0.0256 0.5891 1
Schistosoma mansoni hypothetical protein 0.0133 0.2742 0.4625
Leishmania major pyruvate kinase 0.0032 0.0174 0.0241
Echinococcus granulosus prolyl endopeptidase 0.0256 0.5891 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0256 0.5891 1
Leishmania major pyruvate kinase 0.0032 0.0174 0.0241
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0263 1
Trypanosoma brucei oligopeptidase b 0.0102 0.1949 0.3271
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0174 0.0241
Mycobacterium tuberculosis Probable peptidase 0.0102 0.1949 0.3538
Onchocerca volvulus Deterin homolog 0.0133 0.2742 0.4625
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0059 0.0856 0.1404
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0174 0.0141
Chlamydia trachomatis pyruvate kinase 0.0032 0.0174 0.5
Echinococcus granulosus glutamate receptor 2 0.0029 0.0085 0.0088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0507 0.0808
Echinococcus multilocularis inhibitor of apoptosis protein 0.0133 0.2742 0.4655
Schistosoma mansoni inhibitor of apoptosis protein 0.0133 0.2742 0.4625
Loa Loa (eye worm) inositol-1 0.0036 0.0263 0.0231
Schistosoma mansoni inositol monophosphatase 0.0036 0.0263 0.0392
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0887 0.1428
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0256 0.5891 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0263 0.05
Mycobacterium ulcerans hydrolase 0.0072 0.1185 0.5693
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0165 0.028
Trypanosoma brucei prolyl oligopeptidase, putative 0.0102 0.1949 0.3271
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0918 0.151
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.0174 0.0014
Loa Loa (eye worm) matrixin family protein 0.0143 0.2996 0.2972
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0133 0.2742 0.4655
Echinococcus granulosus pyruvate kinase 0.0032 0.0174 0.0241
Giardia lamblia Pyruvate kinase 0.0032 0.0174 1
Leishmania major oligopeptidase b 0.0102 0.1949 0.3271
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0102 0.1949 1
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.0174 0.6138
Echinococcus granulosus pyruvate kinase 0.0032 0.0174 0.0241
Trypanosoma brucei prolyl endopeptidase 0.0256 0.5891 1
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0085 0.0088
Echinococcus granulosus tar DNA binding protein 0.0061 0.0918 0.151
Loa Loa (eye worm) hypothetical protein 0.0059 0.0856 0.0825
Schistosoma mansoni hypothetical protein 0.0084 0.1487 0.2481
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0887 0.1457
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0887 0.4012
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0507 0.0808
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0918 0.151
Brugia malayi Hemopexin family protein 0.0084 0.1487 0.2481
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0085 0.0144
Trypanosoma brucei pyruvate kinase 1 0.0032 0.0174 0.0241
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0085 0.0088
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0263 0.0392
Loa Loa (eye worm) hypothetical protein 0.0256 0.5891 0.5877
Loa Loa (eye worm) hypothetical protein 0.0059 0.0856 0.0825
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.0085 0.0088
Echinococcus granulosus inhibitor of apoptosis protein 0.0133 0.2742 0.4625
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0887 0.4012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0808
Onchocerca volvulus Cell death protein 3 homolog 0.0061 0.0907 0.1491
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0229 0.5205 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0174 0.0241
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0507 0.0808
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0165 0.028
Onchocerca volvulus 0.0061 0.0907 0.1491
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.0174 0.0041
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0918 0.1558
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0263 0.0392
Echinococcus multilocularis apoptotic protease activating factor 1 0.0061 0.0907 0.1539
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0507 0.086
Brugia malayi TAR-binding protein 0.0061 0.0918 0.151
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0263 0.0446
Plasmodium falciparum pyruvate kinase 0.0032 0.0174 1
Echinococcus multilocularis pyruvate kinase 0.0032 0.0174 0.0296
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0102 0.1949 0.3271
Brugia malayi Matrixin family protein 0.0143 0.2996 0.5057
Onchocerca volvulus 0.0084 0.1487 0.2481
Brugia malayi hypothetical protein 0.0061 0.0907 0.1491
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0887 0.1457
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0085 0.0088
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0072 0.1185 0.202
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.0174 0.0241
Loa Loa (eye worm) hypothetical protein 0.0133 0.2742 0.2718
Brugia malayi Matrixin family protein 0.0059 0.0856 0.1404
Echinococcus granulosus caspase 2 0.0061 0.0907 0.1491
Schistosoma mansoni caspase-7 (C14 family) 0.0061 0.0907 0.1491
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0507 0.0808
Echinococcus multilocularis prolyl endopeptidase 0.0256 0.5891 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0263 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0102 0.1949 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0133 0.2742 0.4625
Brugia malayi Pyruvate kinase, muscle isozyme 0.0032 0.0174 0.0241
Schistosoma mansoni hypothetical protein 0.0061 0.0907 0.1491
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.0174 0.6138
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0918 0.151
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.0174 0.0241
Toxoplasma gondii prolyl endopeptidase 0.0256 0.5891 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0027 0.0033 0.0057
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0256 0.5891 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.0174 0.0241
Loa Loa (eye worm) matrix metalloproteinase 0.0059 0.0856 0.0825
Brugia malayi prolyl oligopeptidase family protein 0.0256 0.5891 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0174 0.0141
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0918 0.151
Loa Loa (eye worm) pyruvate kinase 0.0032 0.0174 0.0141
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0507 0.0475
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0085 0.0144
Onchocerca volvulus Prolyl endopeptidase homolog 0.0256 0.5891 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.000000024 M In vitro antimalarial activity against human malaria parasite, P falciparum (Vietnam Smith strain) ChEMBL. 2033589

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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