Detailed information for compound 310788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.313 | Formula: C18H13N3O5
  • H donors: 2 H acceptors: 6 LogP: 2.04 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN1C(=O)c2c(C1=O)c(O)c1c(c2O)nccn1
  • InChi: 1S/C18H13N3O5/c1-26-10-5-3-2-4-9(10)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,22-23H,8H2,1H3
  • InChiKey: FFOOYSPCBAUUOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Trypanosoma brucei RNA helicase, putative 0.0125 0.378 1
Giardia lamblia Kinase, CMGC CLK 0.0122 0.3681 1
Brugia malayi Protein kinase domain containing protein 0.0254 0.7919 0.7919
Entamoeba histolytica protein kinase, putative 0.0052 0.143 0.5
Plasmodium falciparum protein serine/threonine kinase-1 0.0122 0.3681 1
Trichomonas vaginalis CMGC family protein kinase 0.0122 0.3681 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0318 1 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0318 1 1
Loa Loa (eye worm) TK/FAK protein kinase 0.0254 0.7919 0.7919
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0318 1 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0122 0.3681 0.3681
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0318 1 1
Echinococcus granulosus expressed protein 0.0052 0.143 0.143
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0122 0.3681 1
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.3681 0.3681
Brugia malayi Protein kinase domain containing protein 0.0052 0.143 0.143
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0122 0.3681 0.958
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0318 1 1
Loa Loa (eye worm) CMGC/SRPK protein kinase 0.0052 0.143 0.143
Leishmania major protein kinase, putative 0.0122 0.3681 1
Echinococcus granulosus hypothetical protein 0.0119 0.3593 0.3593
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0318 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3593 0.3593
Echinococcus multilocularis dual specificity protein kinase clk2 0.0122 0.3681 0.3681
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.143 0.143
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0122 0.3681 0.958
Echinococcus granulosus protein tyrosine kinase 0.0251 0.7824 0.7824
Echinococcus multilocularis protein tyrosine kinase 0.0251 0.7824 0.7824
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0122 0.3681 1
Echinococcus multilocularis expressed protein 0.0052 0.143 0.143
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0122 0.3681 1
Entamoeba histolytica protein kinase, putative 0.0052 0.143 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.3681 0.3681
Brugia malayi Protein kinase domain containing protein 0.0122 0.3681 0.3681
Schistosoma mansoni tyrosine kinase 0.0251 0.7824 0.7824
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0122 0.3681 1
Echinococcus multilocularis 0.0119 0.3593 0.3593
Leishmania major protein kinase, putative 0.0122 0.3681 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0318 1 1
Plasmodium vivax serine/threonine kinase-1, putative 0.0122 0.3681 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0122 0.3681 0.3681
Schistosoma mansoni hypothetical protein 0.0125 0.378 0.378
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0122 0.3681 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -6.09 Log of inhibitory concentration against human immunodeficiency virus type 1 integrase ChEMBL. 15771437
Log EC50 (functional) = 5.42 Log of effective concentration against human immunodeficiency virus type 1 using cell-based replication assay in MT-4 cells ChEMBL. 15771437
Log IC50 (binding) = 6.09 Log of inhibitory concentration against human immunodeficiency virus type 1 integrase ChEMBL. 15771437
pCC50 (functional) = 4.81 Log of cytotoxic concentration against human immunodeficiency virus type 1 using cell-based replication assay in MT-4 cells ChEMBL. 15771437

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.

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