Detailed information for compound 1673602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.261 | Formula: C13H15NO7
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)OCCCO[N+](=O)[O-])ccc1O
  • InChi: 1S/C13H15NO7/c1-19-12-9-10(3-5-11(12)15)4-6-13(16)20-7-2-8-21-14(17)18/h3-6,9,15H,2,7-8H2,1H3/b6-4+
  • InChiKey: PCTNHYKOVRDWDK-GQCTYLIASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 pyruvate kinase, putative 0.0032 0.1901 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.15 1
Schistosoma mansoni hypothetical protein 0.0028 0.15 0.259
Echinococcus multilocularis pyruvate kinase 0.0032 0.1901 0.3513
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.1901 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.4724 0.4339
Schistosoma mansoni transcription factor LCR-F1 0.0028 0.15 0.259
Giardia lamblia Pyruvate kinase 0.0032 0.1901 1
Entamoeba histolytica hypothetical protein 0.0028 0.15 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0028 0.15 0.259
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4724 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1901 0.131
Loa Loa (eye worm) TAR-binding protein 0.0061 0.4724 0.4339
Schistosoma mansoni pyruvate kinase 0.0032 0.1901 0.3513
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4724 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0081 0.6638 0.6392
Echinococcus multilocularis tar DNA binding protein 0.0061 0.4724 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.1901 1
Echinococcus granulosus GPCR family 2 0.0026 0.1253 0.2023
Echinococcus multilocularis pyruvate kinase 0.0026 0.124 0.1992
Loa Loa (eye worm) hypothetical protein 0.0026 0.1253 0.0615
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1901 0.5
Echinococcus multilocularis GPCR, family 2 0.0026 0.1253 0.2023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.2244 0.4299
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0026 0.1253 0.1253
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1901 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0026 0.1253 0.2023
Brugia malayi Latrophilin receptor protein 2 0.0026 0.1253 0.1253
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.1901 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1901 0.131
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0026 0.1253 0.2023
Plasmodium vivax pyruvate kinase, putative 0.0032 0.1901 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.4724 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.2244 0.1678
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.068 0.201
Schistosoma mansoni hypothetical protein 0.0026 0.1253 0.2023
Entamoeba histolytica hypothetical protein 0.0028 0.15 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.2244 0.2244
Leishmania major pyruvate kinase 0.0032 0.1901 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.1901 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0026 0.1253 0.0615
Brugia malayi Calcitonin receptor-like protein seb-1 0.0081 0.6638 0.6638
Brugia malayi Pyruvate kinase, M2 isozyme 0.0032 0.1901 0.1901
Chlamydia trachomatis pyruvate kinase 0.0032 0.1901 0.5
Brugia malayi hypothetical protein 0.0028 0.15 0.15
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.1901 1
Schistosoma mansoni hypothetical protein 0.0026 0.1253 0.2023
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4724 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.2244 0.4299
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0026 0.1253 0.2023
Schistosoma mansoni pyruvate kinase 0.0032 0.1901 0.3513
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.068 0.201
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4724 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4724 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1901 0.131
Loa Loa (eye worm) hypothetical protein 0.0023 0.0951 0.0291
Onchocerca volvulus Pyruvate kinase homolog 0.0032 0.1901 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0055 0.4146 0.4146
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.068 0.201
Plasmodium falciparum pyruvate kinase 0.0032 0.1901 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.1901 0.131
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.1901 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.6638 0.6392
Brugia malayi Pyruvate kinase, muscle isozyme 0.0032 0.1901 0.1901
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0081 0.6638 0.6638
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0951 0.0291
Brugia malayi hypothetical protein 0.002 0.068 0.068
Echinococcus multilocularis pyruvate kinase 0.0032 0.1901 0.3513
Brugia malayi TAR-binding protein 0.0061 0.4724 0.4724
Loa Loa (eye worm) hypothetical protein 0.0055 0.4146 0.3718
Trypanosoma brucei pyruvate kinase 1 0.0032 0.1901 1
Schistosoma mansoni hypothetical protein 0.0026 0.1253 0.2023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.2244 0.4299
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.2244 0.4299
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.068 0.201
Loa Loa (eye worm) transcription factor SMAD2 0.0116 1 1
Leishmania major pyruvate kinase 0.0032 0.1901 1
Entamoeba histolytica hypothetical protein 0.0028 0.15 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0028 0.15 0.259
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.2244 0.4299
Schistosoma mansoni hypothetical protein 0.0055 0.4146 0.867
Schistosoma mansoni hypothetical protein 0.0026 0.1253 0.2023
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0026 0.1253 0.2023
Echinococcus granulosus pyruvate kinase 0.0032 0.1901 0.3513
Echinococcus granulosus pyruvate kinase 0.0032 0.1901 0.3513
Brugia malayi RNA binding protein 0.0061 0.4724 0.4724
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.4724 0.4339
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.2244 0.4299
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.2244 0.4299
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.1901 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.4724 0.4724
Mycobacterium ulcerans pyruvate kinase 0.0032 0.1901 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.7 uM Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay ChEMBL. 22954735
IC50 (functional) = 20.5 uM Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay ChEMBL. 22954735

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22954735

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.