Detailed information for compound 1654794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.33 | Formula: C16H17FN4O3
  • H donors: 2 H acceptors: 3 LogP: 2.82 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1c(N)nc(nc1Oc1ccccc1F)OC1CCCC1
  • InChi: 1S/C16H17FN4O3/c17-10-7-3-4-8-11(10)24-15-12(14(19)22)13(18)20-16(21-15)23-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,19,22)(H2,18,20,21)
  • InChiKey: GUSVNBGDJFACGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Transient-receptor-potential like protein 0.0035 0.0269 0.0355
Brugia malayi MH2 domain containing protein 0.0116 0.1142 0.1563
Loa Loa (eye worm) hypothetical protein 0.0095 0.0908 0.7928
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0413 0.3547
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0087 0.0104
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.1558 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0087 0.0455
Giardia lamblia Telomerase catalytic subunit 0.0257 0.2652 0.7438
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0056 0.0263
Echinococcus multilocularis transient receptor potential gamma protein 0.0095 0.0908 0.5413
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0056 0.006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0056 0.006
Schistosoma mansoni transient receptor potential channel 0.0063 0.0563 0.3331
Loa Loa (eye worm) BRM protein 0.0034 0.0254 0.2144
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0056 0.0263
Loa Loa (eye worm) hypothetical protein 0.0015 0.0056 0.0385
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0248 0.0326
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0268 0.1543
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0268 0.1543
Loa Loa (eye worm) hypothetical protein 0.0033 0.0248 0.2084
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0056 0.0263
Schistosoma mansoni ap endonuclease 0.0018 0.0087 0.0455
Toxoplasma gondii hypothetical protein 0.0047 0.0401 0.1512
Plasmodium falciparum telomerase reverse transcriptase 0.0257 0.2652 1
Echinococcus granulosus global transcription activator snf2l2 0.0065 0.0594 0.3519
Schistosoma mansoni helicase 0.0065 0.0594 0.3519
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0413 0.0554
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0413 0.0554
Echinococcus multilocularis geminin 0.0165 0.1667 1
Schistosoma mansoni transient receptor potential channel 0.0063 0.0563 0.3331
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1142 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0257 0.2652 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0087 0.0455
Schistosoma mansoni hypothetical protein 0.0015 0.0056 0.0263
Echinococcus granulosus TRP transient receptor potential channel 0.0035 0.0269 0.1551
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.1389 0.4383
Schistosoma mansoni hypothetical protein 0.0165 0.1667 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0269 0.2271
Brugia malayi hypothetical protein 0.0035 0.0268 0.0353
Echinococcus granulosus transient receptor potential gamma protein 0.0095 0.0908 0.5413
Plasmodium vivax telomerase reverse transcriptase, putative 0.0257 0.2652 1
Echinococcus granulosus Chromo domain 0.0011 0.0012 0.0001
Schistosoma mansoni transient receptor potential channel 0.0095 0.0908 0.5413
Echinococcus multilocularis transient receptor potential ion channel A 0.0091 0.0874 0.5208
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0087 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0257 0.2652 0.8636
Loa Loa (eye worm) BRM protein 0.0042 0.034 0.2902
Echinococcus granulosus transient receptor potential ion channel A 0.0091 0.0874 0.5208
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0268 0.1543
Schistosoma mansoni hypothetical protein 0.0015 0.0056 0.0263
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0433 0.1163
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0336 0.0835
Entamoeba histolytica hypothetical protein 0.0035 0.0268 0.0522
Echinococcus multilocularis GPCR, family 2 0.0015 0.0056 0.0263
Echinococcus multilocularis short transient receptor potential channel 6 0.0063 0.0563 0.3331
Toxoplasma gondii exonuclease III APE 0.0018 0.0087 0.033
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0087 0.033
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.1389 0.4383
Schistosoma mansoni transient receptor potential channel 4 0.0095 0.0908 0.5413
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0035 0.0269 0.1551
Leishmania major telomerase reverse transcriptase, putative 0.0257 0.2652 0.8636
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0339 0.3535 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.3057 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.1389 0.4383
Loa Loa (eye worm) hypothetical protein 0.0032 0.0235 0.1971
Brugia malayi Telomerase reverse transcriptase 0.0683 0.7239 1
Schistosoma mansoni ap endonuclease 0.0018 0.0087 0.0455
Entamoeba histolytica hypothetical protein 0.0035 0.0268 0.0522
Leishmania major mitochondrial DNA polymerase beta 0.0294 0.3057 1
Giardia lamblia DNA repair protein RAD52 0.0339 0.3535 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0056 0.0385
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0257 0.2652 0.8636
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.3057 1
Schistosoma mansoni hypothetical protein 0.0015 0.0056 0.0263
Mycobacterium ulcerans hypothetical protein 0.0155 0.1558 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0257 0.2652 0.8636
Schistosoma mansoni hypothetical protein 0.0011 0.0012 0.0001
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0336 0.0835
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1142 1
Schistosoma mansoni hypothetical protein 0.0015 0.0056 0.0263
Echinococcus granulosus short transient receptor potential channel 6 0.0063 0.0563 0.3331
Brugia malayi BRM protein 0.0065 0.0594 0.0806
Echinococcus granulosus short transient receptor potential channel 6 0.0063 0.0563 0.3331
Entamoeba histolytica hypothetical protein 0.0035 0.0268 0.0522
Schistosoma mansoni hypothetical protein 0.0165 0.1667 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0063 0.0563 0.3331
Echinococcus multilocularis Chromo domain 0.0011 0.0012 0.0001
Schistosoma mansoni hypothetical protein 0.0035 0.0268 0.1543
Echinococcus granulosus GPCR family 2 0.0015 0.0056 0.0263
Entamoeba histolytica hypothetical protein 0.0035 0.0268 0.0522
Loa Loa (eye worm) hypothetical protein 0.0049 0.0413 0.3547
Echinococcus granulosus geminin 0.0165 0.1667 1
Schistosoma mansoni hypothetical protein 0.0033 0.0248 0.1423
Loa Loa (eye worm) hypothetical protein 0.0059 0.0529 0.4579
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0087 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0087 0.033
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0056 0.0263
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0087 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0336 0.0835
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0096 0.0927 0.2436
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0087 0.0667
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0087 0.5
Toxoplasma gondii SWI2/SNF2 Brahma-like putative 0.0012 0.0019 0.007
Echinococcus multilocularis global transcription activator snf2l2 0.0065 0.0594 0.3519
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 0.3057 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0336 0.0835
Entamoeba histolytica hypothetical protein 0.0096 0.0927 0.2436

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 55 uM Inhibition of human ATP-dependent DNA ligase 1 ChEMBL. 22560473
MIC (functional) = 9.4 uM Antibacterial activity against efflux-deficient Escherichia coli 1260 expressing transducant lig251 gene encoding temperature sensitive ligA ChEMBL. 22560473

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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