Detailed information for compound 1468565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.438 | Formula: C21H23N5O4
  • H donors: 2 H acceptors: 4 LogP: 0.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cc2CCCn3c2c(c1)n(C/C=C/Cn1cc(C)c(=O)[nH]c1=O)c3=O
  • InChi: 1S/C21H23N5O4/c1-13-12-24(20(29)23-19(13)28)7-3-4-8-25-17-11-16(22-14(2)27)10-15-6-5-9-26(18(15)17)21(25)30/h3-4,10-12H,5-9H2,1-2H3,(H,22,27)(H,23,28,29)/b4-3+
  • InChiKey: GFCNDKMSXFLPQQ-ONEGZZNKSA-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
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania mexicana thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania donovani thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Entamoeba histolytica Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium hominis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus multilocularis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Babesia bovis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Loa Loa (eye worm) thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Neospora caninum Thymidylate kinase, related Get druggable targets OG5_126920 All targets in OG5_126920
Toxoplasma gondii thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Theileria parva thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium knowlesi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Chlamydia trachomatis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania braziliensis thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium yoelii Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Treponema pallidum thymidylate kinase (tmk) Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania major thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium vivax thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum ko:K00943 dTMP kinase [EC2.7.4.9], putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania infantum thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Onchocerca volvulus Putative thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus granulosus thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium ulcerans thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium falciparum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Giardia lamblia CDC8 Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei gambiense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Wolbachia endosymbiont of Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium parvum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
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
Brugia malayi Ceramide kinase 0.0536 0 0.5
Schistosoma mansoni sphingoid long chain base kinase 1.3767 1 1
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0536 0 0.5
Echinococcus multilocularis sphingosine kinase 1 1.3767 1 1
Onchocerca volvulus 0.0536 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.0536 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0536 0 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0536 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0536 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0536 0 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0536 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.0536 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0536 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0536 0 0.5
Brugia malayi hypothetical protein 0.0536 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0536 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0536 0 0.5
Leishmania major hypothetical protein, conserved 0.0536 0 0.5
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0536 0 0.5
Brugia malayi diacylglycerol kinase 0.0536 0 0.5
Leishmania major diacylglycerol kinase-like protein 0.0536 0 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0536 0 0.5
Leishmania major hypothetical protein, conserved 0.0536 0 0.5
Brugia malayi diacylglycerol kinase 0.0536 0 0.5
Trichomonas vaginalis bmru protein, putative 0.0536 0 0.5
Mycobacterium ulcerans hypothetical protein 1.3767 1 1
Brugia malayi Eye-specific diacylglycerol kinase 0.0536 0 0.5
Leishmania major sphingosine kinase A, B, putative 0.0536 0 0.5
Brugia malayi Diacylglycerol kinase protein 2 0.0536 0 0.5
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0536 0 0.5
Leishmania major diacylglycerol kinase, putative 0.0536 0 0.5
Loa Loa (eye worm) hypothetical protein 1.3767 1 1
Trichomonas vaginalis sphingosine kinase, putative 0.0536 0 0.5
Trypanosoma brucei Sphingosine kinase 0.0536 0 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0536 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0536 0 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.0536 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0536 0 0.5
Schistosoma mansoni sphingosine kinase A B 1.3767 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0536 0 0.5
Onchocerca volvulus Ceramide kinase 1 homolog 0.0536 0 0.5
Entamoeba histolytica hypothetical protein, conserved 1.3767 1 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0536 0 0.5
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0536 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0536 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0536 0 0.5
Mycobacterium tuberculosis Conserved protein 1.3767 1 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0536 0 0.5
Trichomonas vaginalis bmru protein, putative 0.0536 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.93 uM Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry ChEMBL. 20951473

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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