Detailed information for compound 446634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.422 | Formula: C28H16O8
  • H donors: 1 H acceptors: 4 LogP: 3.2 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC2C=CC=CC2=C2C1C(c1c(=O)oc3c(c1O)cccc3)c1c(O2)c2ccccc2oc1=O
  • InChi: 1S/C28H16O8/c29-23-13-7-1-4-10-16(13)33-26(30)20(23)19-21-24(14-8-2-5-11-17(14)34-27(21)31)36-25-15-9-3-6-12-18(15)35-28(32)22(19)25/h1-12,17,19,21,29H
  • InChiKey: YLBOFBHNQGLFGS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NAD(P)H dehydrogenase, quinone 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_138113 All targets in OG5_138113
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_138113 All targets in OG5_138113

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
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0276 0.2242 0.2242
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0692 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0276 0.2242 0.2242
Echinococcus granulosus caspase 0.0302 0.2728 0.2728
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0584 0.7979 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0692 1 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0312 0.2916 0.278
Loa Loa (eye worm) hypothetical protein 0.0312 0.2916 0.278
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0584 0.7979 1
Schistosoma mansoni caspase-3 (C14 family) 0.0302 0.2728 0.2589
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0692 1 0.5
Schistosoma mansoni serine-type protease inhibitor 0.043 0.5117 0.5023
Schistosoma mansoni memapsin-2 (A01 family) 0.042 0.4922 0.4825
Echinococcus granulosus apoptotic protease activating factor 1 0.0165 0.0188 0.0188
Schistosoma mansoni caspase-7 (C14 family) 0.0302 0.2728 0.2589
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0692 1 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0168 0.0241 0.0194
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0302 0.2728 0.2728
Loa Loa (eye worm) matrixin family protein 0.0183 0.0523 0.0342
Echinococcus granulosus caspase 2 0.0312 0.2916 0.2916
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0692 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0168 0.0241 0.0054
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0302 0.2728 0.2728
Echinococcus multilocularis caspase 2 0.0312 0.2916 0.2916
Onchocerca volvulus Cell death protein 3 homolog 0.0312 0.2916 1
Brugia malayi Matrixin family protein 0.0183 0.0523 0.0342
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0692 1 0.5
Brugia malayi Cell death protein 3 precursor 0.0312 0.2916 0.278
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0692 1 1
Schistosoma mansoni serine-type protease inhibitor 0.043 0.5117 0.5023
Onchocerca volvulus Matrilysin homolog 0.0168 0.0241 0.0194
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0584 0.7979 0.5
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0692 1 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0584 0.7979 0.5
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0584 0.7979 0.5
Echinococcus multilocularis caspase 0.0302 0.2728 0.2728
Echinococcus multilocularis apoptotic protease activating factor 1 0.0165 0.0188 0.0188
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0692 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0692 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0692 1 0.5
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0692 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Growth inhibition of human MIA PaCa2 cells ChEMBL. 17999461
Activity (functional) = 2.5 nmol/min Effect on respiration rate in human MIA PaCa2 cells assessed as oxygen consumption per 10^6 cells at 100 uM ChEMBL. 17999461
Activity (functional) = 2.5 nmol/min Effect on respiration rate in human MIA PaCa2 cells assessed as oxygen consumption per 10^6 cells at 100 uM ChEMBL. 17999461
IC50 (binding) = 0.25 uM Inhibition of human recombinant NQO1 ChEMBL. 17999461
IC50 (binding) = 0.25 uM Inhibition of human recombinant NQO1 ChEMBL. 17999461
IC50 (binding) = 0.6 uM Inhibition of human recombinant NQO1 in presence of BSA ChEMBL. 17999461
IC50 (binding) = 0.6 uM Inhibition of human recombinant NQO1 in presence of BSA ChEMBL. 17999461
IC50 (functional) = 140 uM Cytotoxicity against human MIA PaCa2 cells by MTT assay ChEMBL. 17999461
IC50 (functional) = 140 uM Cytotoxicity against human MIA PaCa2 cells by MTT assay ChEMBL. 17999461

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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