Detailed information for compound 1127829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.352 | Formula: C16H17F2N2O6PS
  • H donors: 4 H acceptors: 6 LogP: 1.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)NCCCCC(P(=O)(O)O)(F)F
  • InChi: 1S/C16H17F2N2O6PS/c17-16(18,27(22,23)24)8-1-2-9-19-28(25,26)13-7-6-12-14-10(13)4-3-5-11(14)15(21)20-12/h3-7,19H,1-2,8-9H2,(H,20,21)(H2,22,23,24)
  • InChiKey: XJAMZKSEHMSRHJ-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
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) Get druggable targets OG5_128902 All targets in OG5_128902
Wolbachia endosymbiont of Brugia malayi 6,7-dimethyl-8-ribityllumazine synthase Get druggable targets OG5_128902 All targets in OG5_128902
Mycobacterium ulcerans 6,7-dimethyl-8-ribityllumazine synthase Get druggable targets OG5_128902 All targets in OG5_128902
Chlamydia trachomatis 7-dimethyl-8-ribityllumazine synthase Get druggable targets OG5_128902 All targets in OG5_128902
Mycobacterium leprae Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). Get druggable targets OG5_128902 All targets in OG5_128902
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
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Loa Loa (eye worm) beta-lactamase 0.004 0.0282 0.0582
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.004 0.0288 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0282 0.0464
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0707 0.1459
Echinococcus granulosus tar DNA binding protein 0.007 0.0707 0.0707
Schistosoma mansoni hypothetical protein 0.0036 0.023 0.023
Mycobacterium tuberculosis Conserved protein 0.004 0.0282 0.0464
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.3297 0.5417
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0465 0.0959
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0282 0.0464
Loa Loa (eye worm) hypothetical protein 0.0366 0.4848 1
Echinococcus granulosus sodium:glucose cotransporter 0.004 0.0288 0.0288
Echinococcus granulosus solute carrier family 5 0.004 0.0288 0.0288
Leishmania major hypothetical protein, conserved 0.004 0.0282 1
Mycobacterium ulcerans lipase LipD 0.004 0.0282 0.0464
Mycobacterium leprae Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). 0.0455 0.6087 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.143 0.2949
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0465 0.0959
Wolbachia endosymbiont of Brugia malayi 6,7-dimethyl-8-ribityllumazine synthase 0.0455 0.6087 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0282 1
Loa Loa (eye worm) RNA binding protein 0.007 0.0707 0.1459
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.023 0.0475
Plasmodium vivax hypothetical protein, conserved 0.004 0.0282 1
Echinococcus multilocularis tar DNA binding protein 0.007 0.0707 0.0707
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0282 0.0582
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0282 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Trichomonas vaginalis esterase, putative 0.004 0.0282 1
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0282 0.0464
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0282 1
Brugia malayi beta-lactamase family protein 0.004 0.0282 0.0582
Brugia malayi beta-lactamase family protein 0.004 0.0282 0.0582
Echinococcus multilocularis microtubule associated protein 2 0.0734 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0288 0.0594
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0282 0.0282
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.004 0.0288 0.0288
Schistosoma mansoni inositol transporter 0.004 0.0288 0.0288
Schistosoma mansoni tar DNA-binding protein 0.007 0.0707 0.0707
Chlamydia trachomatis 7-dimethyl-8-ribityllumazine synthase 0.0455 0.6087 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Mycobacterium ulcerans beta-lactamase 0.004 0.0282 0.0464
Brugia malayi GH02984p 0.0366 0.4848 1
Mycobacterium ulcerans 6,7-dimethyl-8-ribityllumazine synthase 0.0455 0.6087 1
Toxoplasma gondii ABC1 family protein 0.004 0.0282 0.98
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Mycobacterium tuberculosis Conserved protein 0.004 0.0282 0.0464
Schistosoma mansoni inositol transporter 0.004 0.0288 0.0288
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0282 0.0582
Brugia malayi MH2 domain containing protein 0.0122 0.143 0.2949
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0282 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.143 0.2949
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0282 0.0464
Entamoeba histolytica hypothetical protein 0.0037 0.0237 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0282 0.0464
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0582
Echinococcus multilocularis sodium:myo inositol cotransporter 0.004 0.0288 0.0288
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) 0.0455 0.6087 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0282 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0707 0.0707
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0282 0.0464
Echinococcus multilocularis sodium:glucose cotransporter 2 0.004 0.0288 0.0288
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0282 0.0464
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0282 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0282 0.0282
Echinococcus multilocularis solute carrier family 5 0.004 0.0288 0.0288
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0282 1
Brugia malayi Sodium:solute symporter family protein 0.004 0.0288 0.0594
Schistosoma mansoni microtubule-associated protein tau 0.0734 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0707 0.0707
Brugia malayi beta-lactamase 0.004 0.0282 0.0582
Schistosoma mansoni sodium/solute symporter 0.004 0.0288 0.0288
Entamoeba histolytica hypothetical protein 0.0037 0.0237 1
Brugia malayi RNA binding protein 0.007 0.0707 0.1459
Brugia malayi hypothetical protein 0.0037 0.0237 0.0489
Brugia malayi TAR-binding protein 0.007 0.0707 0.1459
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0282 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0282 0.0282
Schistosoma mansoni tar DNA-binding protein 0.007 0.0707 0.0707
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0282 0.0464
Loa Loa (eye worm) hypothetical protein 0.0053 0.0465 0.0959
Echinococcus granulosus sodium:glucose cotransporter 2 0.004 0.0288 0.0288
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0282 0.0464
Loa Loa (eye worm) TAR-binding protein 0.007 0.0707 0.1459
Entamoeba histolytica hypothetical protein 0.0037 0.0237 1
Entamoeba histolytica hypothetical protein 0.0037 0.0237 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0282 0.0464
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Echinococcus granulosus high affinity choline transporter 1 0.0366 0.4848 0.4848
Onchocerca volvulus 0.004 0.0288 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0282 0.0464
Schistosoma mansoni high-affinity choline transporter 0.0366 0.4848 0.4848
Schistosoma mansoni hypothetical protein 0.0037 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0036 0.023 0.0475
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0282 0.0282
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0237 0.0237
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0465 0.0959
Schistosoma mansoni tar DNA-binding protein 0.007 0.0707 0.0707
Echinococcus granulosus sodium:myo inositol cotransporter 0.004 0.0288 0.0288
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0237 0.0237
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.004 0.0288 0.0288
Echinococcus multilocularis high affinity choline transporter 1 0.0366 0.4848 0.4848
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0707 0.1459

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Mixed Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase ChEMBL. 20430628
Kcat (binding) = 0.57 /min Activity at Mycobacterium tuberculosis recombinant lumazine synthase after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 16 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 518 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 832 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay ChEMBL. 20430628

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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