Detailed information for compound 265900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.414 | Formula: C25H19N4O9P
  • H donors: 4 H acceptors: 9 LogP: 0.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NC1=CC(=O)c2c(C1=O)nc(cc2)c1[nH]c(cc2c1nc1c2cccc1)C(=O)OCCOP(=O)(O)O
  • InChi: 1S/C25H19N4O9P/c1-12(30)26-18-11-20(31)14-6-7-17(28-22(14)24(18)32)23-21-15(13-4-2-3-5-16(13)27-21)10-19(29-23)25(33)37-8-9-38-39(34,35)36/h2-7,10-11,29H,8-9H2,1H3,(H,26,30)(H2,34,35,36)
  • InChiKey: LNLXOELQWRIGLI-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase 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
Trypanosoma brucei RNA helicase, putative 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

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1787 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0029 0.0006 0.0006
Echinococcus multilocularis thymidylate synthase 0.1787 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0029 0.0006 0.0006
Echinococcus granulosus thymidylate synthase 0.1787 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1787 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1787 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1787 1 0.5
Schistosoma mansoni transient receptor potential channel 0.0029 0.0006 0.0006
Loa Loa (eye worm) thymidylate synthase 0.1787 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0029 0.0006 0.0006
Trichomonas vaginalis conserved hypothetical protein 0.085 0.4673 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0408 0.0408
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1787 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1787 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1787 1 1
Onchocerca volvulus 0.1787 1 0.5
Trypanosoma brucei RNA helicase, putative 0.01 0.0408 0.0404
Loa Loa (eye worm) hypothetical protein 0.0029 0.0006 0.0006
Echinococcus multilocularis transient receptor potential cation channel 0.0029 0.0006 0.0006
Echinococcus multilocularis transient receptor potential cation channel 0.0029 0.0006 0.0006
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1787 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1787 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.1787 1 0.5
Brugia malayi hypothetical protein 0.085 0.4673 0.467

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 27 uM Cellular cytotoxicity of the compound against human lymphocytic cell lines H-9. ChEMBL. 14667230
CC50 (functional) = 27 uM Cellular cytotoxicity of the compound against human lymphocytic cell lines H-9. ChEMBL. 14667230
CC50 (functional) = 29 uM Cellular cytotoxicity of the compound was determined in normal mouse spleen stimulated with concanavalin A ChEMBL. 14667230
CC50 (functional) = 29 uM Cellular cytotoxicity of the compound was determined in normal mouse spleen stimulated with concanavalin A ChEMBL. 14667230
IC50 (binding) = 3 uM Inhibitory activity of the compound against HIV-reverse transcriptase (HIV-RT) ChEMBL. 14667230
IC50 (binding) = 3 uM Inhibitory activity of the compound against HIV-reverse transcriptase (HIV-RT) ChEMBL. 14667230
IC50 (functional) = 6.8 uM Cytotoxicity towards BE-NQ (NQO1-rich) human colon adenocarcinoma cell line ChEMBL. 16302813
IC50 (functional) = 6.8 uM Cytotoxicity towards BE-NQ (NQO1-rich) human colon adenocarcinoma cell line ChEMBL. 16302813
IC50 (functional) = 8.1 uM Cytotoxicity towards BE-WT (NQO1-deficient) human colon adenocarcinoma cell line ChEMBL. 16302813
IC50 (functional) = 8.1 uM Cytotoxicity towards BE-WT (NQO1-deficient) human colon adenocarcinoma cell line ChEMBL. 16302813
MET (ADMET) = 15.4 umol/min/mg Metabolism by recombinant human NQO1 monitored by spectrophotometric cytochrome assay ChEMBL. 16302813
MET (ADMET) = 15.4 umol/min/mg Metabolism by recombinant human NQO1 monitored by spectrophotometric cytochrome assay ChEMBL. 16302813
Ratio IC50 (functional) = 1.2 Selectivity for BE-WT cell line over the BE-NQ cell line ChEMBL. 16302813

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16302813

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.

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