Detailed information for compound 509227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.298 | Formula: C18H12N2O5
  • H donors: 0 H acceptors: 3 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)nc1c(c2Oc2cccc(c2)[N+](=O)[O-])cco1
  • InChi: 1S/C18H12N2O5/c1-23-12-5-6-14-16(10-12)19-18-15(7-8-24-18)17(14)25-13-4-2-3-11(9-13)20(21)22/h2-10H,1H3
  • InChiKey: XMSBHGJGXRHQEH-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
Mycobacterium ulcerans F0F1 ATP synthase subunit C 0.0106 0.2603 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0296 0.0281
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0111 0.2767 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0411 0.0396
Loa Loa (eye worm) doublecortin family protein 0.0039 0.0411 0.0609
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.104 0.1025
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.104 0.154
Schistosoma mansoni hypothetical protein 0.0067 0.1331 0.1317
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1101 0.3216
Onchocerca volvulus 0.0029 0.0101 0.0127
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0101 0.0085
Loa Loa (eye worm) hypothetical protein 0.0029 0.0101 0.0149
Schistosoma mansoni hypothetical protein 0.0035 0.0296 0.0281
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0311 0.0461
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.4387 0.6498
Trypanosoma cruzi ATPase subunit 9, putative 0.0106 0.2603 1
Schistosoma mansoni hypothetical protein 0.0031 0.0159 0.0143
Toxoplasma gondii ATP synthase F0 subunit 9, putative 0.0106 0.2603 1
Schistosoma mansoni alpha glucosidase 0.0036 0.0311 0.0296
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0159 0.0212
Mycobacterium leprae PROBABLE ATP SYNTHASE C CHAIN ATPE (LIPID-BINDING PROTEIN) (DICYCLOHEXYLCARBODIIMIDE-BINDING PROTEIN) 0.0106 0.2603 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.4387 0.6489
Brugia malayi hypothetical protein 0.0035 0.0296 0.0416
Echinococcus multilocularis geminin 0.0333 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.0159 0.0143
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0311 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0101 0.0085
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0101 0.0085
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0159 0.0143
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0311 0.0438
Plasmodium falciparum ATP synthase subunit C, putative 0.0106 0.2603 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.2341 0.3452
Echinococcus multilocularis mitochondrial ATP synthase subunit 9 0.0106 0.2603 0.2591
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0101 0.0085
Echinococcus granulosus Polycystic kidney disease protein 0.0039 0.0411 0.0396
Loa Loa (eye worm) hypothetical protein 0.0234 0.6751 1
Schistosoma mansoni jumonji domain containing protein 0.0058 0.104 0.1025
Brugia malayi Pre-SET motif family protein 0.0204 0.5785 0.8566
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0232 0.6701 0.6696
Echinococcus multilocularis sodium channel protein 0.0111 0.2767 0.2756
Brugia malayi jmjC domain containing protein 0.0058 0.104 0.152
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0311 0.0841
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.2987 0.4424
Brugia malayi MH2 domain containing protein 0.0118 0.2987 0.4411
Echinococcus granulosus mitochondrial ATP synthase subunit 9 0.0106 0.2603 0.2591
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0311 0.0296
Echinococcus granulosus RUN 0.0039 0.0411 0.0396
Schistosoma mansoni hypothetical protein 0.0039 0.0411 0.0396
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0016 0.0023
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0159 0.0212
Schistosoma mansoni hypothetical protein 0.0031 0.0159 0.0143
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0159 0.0143
Echinococcus granulosus sodium channel protein 0.0111 0.2767 0.2756
Schistosoma mansoni survival motor neuron protein 0.0048 0.07 0.0685
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1101 0.1087
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.07 0.1015
Echinococcus granulosus GPCR family 2 0.0031 0.0159 0.0143
Loa Loa (eye worm) hypothetical protein 0.0067 0.1331 0.1972
Onchocerca volvulus 0.0048 0.07 0.1023
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0311 1
Leishmania major ATPase subunit 9, putative 0.0106 0.2603 0.933
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0159 0.0143
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0232 0.6701 0.6696
Plasmodium vivax ATP synthase lipid-binding protein, mitochondrial precursor, putative 0.0106 0.2603 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.4387 0.4378
Leishmania major ATPase subunit 9, putative 0.0106 0.2603 0.933
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.6751 0.6746
Schistosoma mansoni hypothetical protein 0.0333 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0159 0.0235
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.104 0.1025
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.104 0.1025
Loa Loa (eye worm) hypothetical protein 0.0098 0.2341 0.3468
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0411 0.0396
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0411 0.0396
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.4387 0.4378
Trypanosoma cruzi ATPase subunit 9, putative 0.0106 0.2603 1
Schistosoma mansoni rab6-interacting 0.0039 0.0411 0.0396
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.6751 0.6746
Trypanosoma brucei Mitochondrial ATP synthase subunit c-3 0.0106 0.2603 1
Trichomonas vaginalis set domain proteins, putative 0.0232 0.6702 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1101 0.1087
Leishmania major ATPase subunit 9, putative 0.0106 0.2603 0.933
Onchocerca volvulus 0.0039 0.0411 0.0592
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1101 0.1087
Trypanosoma brucei Mitochondrial ATP synthase subunit c-1 0.0106 0.2603 1
Brugia malayi hypothetical protein 0.0039 0.0411 0.0587
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.104 0.1025
Schistosoma mansoni loxhd1 0.0039 0.0411 0.0396
Loa Loa (eye worm) hypothetical protein 0.0027 0.0016 0.0023
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit C 0.0106 0.2603 0.5
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0106 0.2603 0.2591
Schistosoma mansoni hypothetical protein 0.0031 0.0159 0.0143
Schistosoma mansoni lipoxygenase 0.0232 0.6701 0.6696
Echinococcus multilocularis Polycystic kidney disease protein 0.0039 0.0411 0.0396
Plasmodium vivax multidomain scavenger receptor, putative 0.0039 0.0411 0.1242
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1101 0.3998
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0296 0.0281
Schistosoma mansoni polycystin 1-related 0.0039 0.0411 0.0396
Brugia malayi jmjC domain containing protein 0.0058 0.104 0.152
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0101 0.0085
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0016 0.0023
Brugia malayi Doublecortin family protein 0.0039 0.0411 0.0587
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0159 0.0143
Trypanosoma brucei hypothetical protein 0.0093 0.2165 0.8088
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.2341 0.3468
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0411 0.0396
Brugia malayi hypothetical protein 0.0039 0.0411 0.0587
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0106 0.2603 0.2591
Schistosoma mansoni rab6-interacting 0.0039 0.0411 0.0396
Schistosoma mansoni hypothetical protein 0.0051 0.0812 0.0797
Trypanosoma cruzi ATPase subunit 9, putative 0.0106 0.2603 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0101 0.0126
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0159 0.0235
Trypanosoma cruzi ATPase subunit 9, putative 0.0106 0.2603 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0411 0.0609
Schistosoma mansoni hypothetical protein 0.0333 1 1
Onchocerca volvulus 0.0093 0.2178 0.3234
Brugia malayi hypothetical protein 0.0234 0.6751 1
Schistosoma mansoni alpha-glucosidase 0.0139 0.3657 0.3647
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.2341 0.3452
Schistosoma mansoni hypothetical protein 0.0048 0.07 0.0685
Loa Loa (eye worm) hypothetical protein 0.0039 0.0411 0.0609
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.4387 0.4378
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0101 0.0085
Schistosoma mansoni lipoxygenase 0.0162 0.4429 0.442
Echinococcus multilocularis RUN 0.0039 0.0411 0.0396
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0066 0.005
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1101 0.1087
Mycobacterium tuberculosis Probable ATP synthase C chain AtpE (lipid-binding protein) (dicyclohexylcarbodiimide-binding protein) 0.0106 0.2603 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0296 0.0281
Trypanosoma brucei Mitochondrial ATP synthase subunit c-2 0.0106 0.2603 1
Brugia malayi ATP synthase lipid-binding protein, mitochondrial precursor 0.0106 0.2603 0.384
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.2987 0.4424
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0111 0.2767 0.2756
Onchocerca volvulus 0.0232 0.6702 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.104 0.1025
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.104 0.1025
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1331 0.1953
Trypanosoma cruzi ATPase subunit 9, putative 0.0106 0.2603 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0101 0.0085
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.5785 0.8569
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0311 0.0296
Echinococcus multilocularis GPCR, family 2 0.0031 0.0159 0.0143
Onchocerca volvulus 0.0039 0.0411 0.0592
Schistosoma mansoni alpha-glucosidase 0.0139 0.3657 0.3647

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of hypoxia-induced HIF1 activation in human U251HRE cells by cell based reporter gene assay ChEMBL. 18501601
Activity (binding) Inhibition of human recombinant PI3Kalpha assessed as formation of PI3P from PI by cell free kinase assay ChEMBL. 18501601
Activity (binding) 0 Inhibition of mTOR in human H460 cells assessed as p70S6 phosphorylation at Thr 389 upto 30 uM ChEMBL. 18501601
Activity (binding) 0 Inhibition of human recombinant PI3Kalpha assessed as formation of PI3P from PI by cell free kinase assay ChEMBL. 18501601
Activity (binding) 0 Inhibition of hypoxia-induced HIF1 activation in human U251HRE cells by cell based reporter gene assay ChEMBL. 18501601
Inhibition (binding) = 43 % Inhibition of PI3K in human H460 cells assessed as Akt phosphorylation at Ser 473 at 10 uM ChEMBL. 18501601

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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