Detailed information for compound 1123649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.317 | Formula: C14H15N2O7PS
  • H donors: 4 H acceptors: 6 LogP: -0.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)NCCCOP(=O)(O)O
  • InChi: 1S/C14H15N2O7PS/c17-14-10-4-1-3-9-12(6-5-11(16-14)13(9)10)25(21,22)15-7-2-8-23-24(18,19)20/h1,3-6,15H,2,7-8H2,(H,16,17)(H2,18,19,20)
  • InChiKey: MQFFREBZWIEQKR-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
Wolbachia endosymbiont of Brugia malayi 6,7-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
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 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
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 glutathione reductase 0.0037 0.0025 0.0056
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.1145 0.1145
Brugia malayi hypothetical protein 0.0036 0.001 0.0021
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0554 0.0797
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0554 0.0797
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.1368 0.1368
Plasmodium falciparum glutathione reductase 0.0037 0.0025 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.1145 0.1145
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0554 0.0554
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.4575 0.4575
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.001 0.0014
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.1145 0.1145
Onchocerca volvulus 0.0048 0.0294 1
Entamoeba histolytica hypothetical protein 0.0036 0.001 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.1145 0.1145
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0554 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.1368 0.1368
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0294 0.1508
Entamoeba histolytica hypothetical protein 0.0036 0.001 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0037 0.0053
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0037 0.0025 0.5
Echinococcus multilocularis tumor protein p63 0.0327 0.696 1
Schistosoma mansoni hypothetical protein 0.0036 0.001 0.0049
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) 0.0455 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.001 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.4504 1
Mycobacterium ulcerans 6,7-dimethyl-8-ribityllumazine synthase 0.0455 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.001 0.0049
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.1368 0.1368
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0084 0.1145 0.1145
Brugia malayi follicle stimulating hormone receptor 0.0224 0.4504 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0554 1
Plasmodium vivax glutathione reductase, putative 0.0037 0.0025 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.1145 0.1145
Trichomonas vaginalis esterase, putative 0.0036 0 0.5
Leishmania major trypanothione reductase 0.0037 0.0025 0.0457
Echinococcus granulosus tumor protein p63 0.0327 0.696 1
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0025 0.0056
Trypanosoma brucei trypanothione reductase 0.0037 0.0025 1
Loa Loa (eye worm) glutathione reductase 0.0037 0.0025 0.0056
Mycobacterium tuberculosis Probable reductase 0.0084 0.1145 0.1145
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.001 0.0014
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0025 0.0025
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0554 0.2842
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.1368 0.1368
Loa Loa (eye worm) hypothetical protein 0.0048 0.0294 0.0653
Brugia malayi Thioredoxin reductase 0.0037 0.0025 0.0056
Wolbachia endosymbiont of Brugia malayi 6,7-dimethyl-8-ribityllumazine synthase 0.0455 1 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0554 0.2842
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0025 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0554 0.0554
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0554 0.0554
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0025 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0037 0.0053
Mycobacterium leprae Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). 0.0455 1 1
Toxoplasma gondii thioredoxin reductase 0.0037 0.0025 0.0457
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0554 0.0554
Entamoeba histolytica hypothetical protein 0.0036 0.001 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Mixed Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase ChEMBL. 20430628
Kcat (binding) = 0.45 /min Activity at Mycobacterium tuberculosis recombinant lumazine synthase after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 15 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate complex state after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 99 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-inhibitor complex state after 30 mins by fluorescence assay ChEMBL. 20430628
Ki (binding) = 434 uM Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-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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