Detailed information for compound 15674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.321 | Formula: C16H17F2N3O4
  • H donors: 3 H acceptors: 4 LogP: -0.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNCC1)c(c2O)F
  • InChi: 1S/C16H17F2N3O4/c1-2-20-7-8(16(24)25)14(22)9-12(20)10(17)13(11(18)15(9)23)21-5-3-19-4-6-21/h7,19,23H,2-6H2,1H3,(H,24,25)
  • InChiKey: NBCWFPOWCBKGDN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0196 0.5
Schistosoma mansoni DNA helicase recq5 0.0019 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0014 0.0089 0.0081
Echinococcus multilocularis lamin 0.0028 0.041 0.0324
Echinococcus granulosus lamin dm0 0.0028 0.041 0.0324
Loa Loa (eye worm) hypothetical protein 0.0029 0.0435 0.0427
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0008 0.0008
Echinococcus granulosus c-Jun N-terminal kinases 0.0462 1 1
Schistosoma mansoni ap endonuclease 0.0018 0.0196 0.0196
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.0218 0.0046
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0218 0.5017
Echinococcus granulosus intermediate filament protein 0.0028 0.041 0.0324
Brugia malayi Fibroblast growth factor family protein 0.0327 0.7018 0.6981
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0008 0.0191
Loa Loa (eye worm) hypothetical protein 0.0013 0.0078 0.007
Loa Loa (eye worm) intermediate filament protein 0.0028 0.041 0.0402
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.0218 0.013
Loa Loa (eye worm) hypothetical protein 0.0118 0.2401 0.2394
Giardia lamblia Hypothetical protein 0.0327 0.7018 1
Schistosoma mansoni DNA helicase recq1 0.0019 0.0218 0.0218
Plasmodium vivax SET domain protein, putative 0.0029 0.0435 1
Echinococcus multilocularis musashi 0.0028 0.041 0.0324
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0462 1 1
Loa Loa (eye worm) hypothetical protein 0.0327 0.7018 0.7016
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.0218 0.021
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0462 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.0218 0.013
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0196 0.8958
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0196 0.4514
Loa Loa (eye worm) hypothetical protein 0.0028 0.041 0.0402
Echinococcus multilocularis bloom syndrome protein 0.0019 0.0218 0.013
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0218 0.0097
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0196 0.8958
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0435 0.0435
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0218 1
Loa Loa (eye worm) hypothetical protein 0.0327 0.7018 0.7016
Brugia malayi Pre-SET motif family protein 0.0029 0.0435 0.0317
Loa Loa (eye worm) RecQ helicase 0.0019 0.0218 0.021
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0412 0.0325
Onchocerca volvulus 0.0232 0.4911 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0435 0.0435
Schistosoma mansoni ap endonuclease 0.0018 0.0196 0.0196
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0008 0.0191
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0435 0.0349
Entamoeba histolytica recQ family DNA helicase 0.001 0.0008 0.0381
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0196 0.0108
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.041 0.0292
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0196 0.0188
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0218 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.0218 0.013
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.041 0.0402
Schistosoma mansoni serine/threonine protein kinase 0.0462 1 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0218 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0122 0.0114
Loa Loa (eye worm) hypothetical protein 0.0019 0.0218 0.021
Schistosoma mansoni intermediate filament proteins 0.0028 0.041 0.041
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0196 1
Schistosoma mansoni lamin 0.0028 0.041 0.041
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0435 0.0349
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0435 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0435 0.0349
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.0218 0.013
Giardia lamblia Sgs1 DNA helicase, putative 0.0019 0.0218 0.0032
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0435 0.0435
Trichomonas vaginalis DNA helicase recq1, putative 0.0019 0.0218 0.0046
Trichomonas vaginalis set domain proteins, putative 0.0232 0.4911 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0435 0.0435
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0218 0.5017
Brugia malayi Pre-SET motif family protein 0.0204 0.4289 0.4218
Entamoeba histolytica recQ family helicase, putative 0.0019 0.0218 1
Echinococcus granulosus bloom syndrome protein 0.0019 0.0218 0.013
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0218 0.0097
Brugia malayi intermediate filament protein 0.0028 0.041 0.0292
Trichomonas vaginalis DNA helicase recq, putative 0.0019 0.0218 0.0046
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0196 0.8998
Brugia malayi Fibroblast growth factor family protein 0.0327 0.7018 0.6981
Toxoplasma gondii exonuclease III APE 0.0018 0.0196 0.4514
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.4289 0.4284
Loa Loa (eye worm) hypothetical protein 0.001 0.0008 0.00000000017681
Loa Loa (eye worm) hypothetical protein 0.0013 0.0078 0.007
Echinococcus granulosus lamin 0.0028 0.041 0.0324
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.0218 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0196 0.0108
Echinococcus multilocularis lamin dm0 0.0028 0.041 0.0324
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.0218 1
Onchocerca volvulus 0.0029 0.0435 0.0055
Brugia malayi Protein kinase domain containing protein 0.0119 0.2421 0.2327
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0196 0.5
Schistosoma mansoni lamin 0.0028 0.041 0.041
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.0218 0.0097
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0196 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0399 0.0391
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0196 0.0075

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.4 ug ml-1 Antibacterial activity was determined against gram negative organism, E. cloacae MA2646 ChEMBL. 1848296
MIC (functional) = 0.4 ug ml-1 Antibacterial activity was determined against gram negative organism, E. coli vogel ChEMBL. 1848296
MIC (functional) = 0.4 ug ml-1 Antibacterial activity was determined against gram negative organism, E. coli vogel ChEMBL. 1848296
MIC (functional) = 0.8 ug ml-1 Antibacterial activity was determined against gram negative organism, K. pneumonia MGH-2 ChEMBL. 1848296
MIC (functional) = 1.6 ug ml-1 Antibacterial activity was determined against gram negative organism, P. rettgeri. M1771 ChEMBL. 1848296
MIC (functional) = 1.6 ug ml-1 Antibacterial activity was determined against gram negative organism, P. aeruginosa UI-18 ChEMBL. 1848296
MIC (functional) = 1.6 ug ml-1 Antibacterial activity was determined against gram positive organism, S. aureus UC76 ChEMBL. 1848296
MIC (functional) = 5 ug ml-1 Minimum inhibitory concentration against E. coli DNA-gyrase in supercoiling assay ChEMBL. 1848296
MIC (functional) = 5 ug ml-1 Minimum inhibitory concentration against E. coli DNA-gyrase in supercoiling assay ChEMBL. 1848296
MIC (functional) = 12.5 ug ml-1 Antibacterial activity was determined against gram positive organism, S. auerus H228 ChEMBL. 1848296
MIC (functional) = 25 ug ml-1 Antibacterial activity was determined against gram positive organism, S. faecalis MGH-2 ChEMBL. 1848296
MIC (functional) = 25 ug ml-1 Antibacterial activity was determined against gram positive organism, S. pneumonia SV-1 ChEMBL. 1848296
MIC (functional) = 25 ug ml-1 Antibacterial activity was determined against gram positive organism, S. pyogenes C203 ChEMBL. 1848296
Ratio (functional) = 0.8 MIC ratio measured as the mean MICs of gram-negative bacteria ChEMBL. 1848296
Ratio (functional) = 12.56 MIC ratio measured as the mean MICs of gram-positive bacteria ChEMBL. 1848296

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.