Detailed information for compound 1001509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.293 | Formula: C16H14N2O4
  • H donors: 2 H acceptors: 2 LogP: 1.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)NCCc1coc2c1cc(cc2)C(=O)N
  • InChi: 1S/C16H14N2O4/c17-15(19)10-3-4-13-12(8-10)11(9-22-13)5-6-18-16(20)14-2-1-7-21-14/h1-4,7-9H,5-6H2,(H2,17,19)(H,18,20)
  • InChiKey: XSVQVVXJSFYREP-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 melatonin receptor 1A Starlite/ChEMBL References
Homo sapiens NAD(P)H dehydrogenase, quinone 2 Starlite/ChEMBL References
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis NAD(P)H dehydrogenase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Giardia lamblia NADPH oxidoreductase, putative Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130380 All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis NAD(P)H dehydrogenase, putative NAD(P)H dehydrogenase, quinone 2 231 aa 213 aa 26.3 %
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.2998 1
Onchocerca volvulus 0.0096 0.2996 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.6539 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.6539 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.6539 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.1783 0.5948
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.5369 1
Trypanosoma brucei glucosidase, putative 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.2998 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.6539 1
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.2998 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0096 0.2998 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0096 0.2998 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0037 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.6539 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.2998 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0143 0.5369 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.17 Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells ChEMBL. 18400335
IC50 (binding) > 10000 nM Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells ChEMBL. 18372181
IC50 (binding) > 10000 nM Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells ChEMBL. 18372181

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

2 literature references were collected for this gene.

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