Detailed information for compound 947764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.831 | Formula: C19H19ClN4O5
  • H donors: 2 H acceptors: 4 LogP: 1.92 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)C2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1Cl)onc2C
  • InChi: 1S/C19H19ClN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)
  • InChiKey: YUFDLDKPRBELKV-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
Escherichia coli DNA gyrase (type II topoisomerase), subunit A Starlite/ChEMBL References
Escherichia coli DNA gyrase, subunit B References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) Get druggable targets OG5_129568 All targets in OG5_129568
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) Get druggable targets OG5_128755 All targets in OG5_128755
Chlamydia trachomatis DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania donovani mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium berghei DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium berghei DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania infantum mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Theileria parva DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium ulcerans DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Neospora caninum DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Theileria parva DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium falciparum DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium vivax DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania major mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium vivax DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium knowlesi DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Babesia bovis DNA gyrase A subunit, putative Get druggable targets OG5_129568 All targets in OG5_129568
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein Get druggable targets OG5_129568 All targets in OG5_129568
Leishmania mexicana mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma congolense DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium knowlesi DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Trypanosoma brucei DNA topoisomerase ii Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium yoelii DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma brucei gambiense DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Chlamydia trachomatis DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Mycobacterium ulcerans DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium yoelii DNA gyrase subunit a-related Get druggable targets OG5_129568 All targets in OG5_129568
Babesia bovis DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Treponema pallidum DNA gyrase, subunit B (gyrB) Get druggable targets OG5_128755 All targets in OG5_128755
Neospora caninum hypothetical protein Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) Get druggable targets OG5_128755 All targets in OG5_128755
Treponema pallidum DNA gyrase, subunit A (gyrA) Get druggable targets OG5_129568 All targets in OG5_129568
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium falciparum DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania braziliensis mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) Get druggable targets OG5_129568 All targets in OG5_129568
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
Plasmodium falciparum thioredoxin reductase 0.0256 0.6763 0.766
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0089 0.1199 0.175
Loa Loa (eye worm) hypothetical protein 0.0066 0.0442 0.0626
Plasmodium falciparum thioredoxin reductase 0.0089 0.1199 0.134
Trichomonas vaginalis glutathione reductase, putative 0.0089 0.1199 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0089 0.1199 0.134
Brugia malayi Probable DNA topoisomerase II 0.0069 0.0536 0.0765
Schistosoma mansoni DNA topoisomerase II 0.0069 0.0536 0.0765
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0089 0.1199 0.175
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0089 0.1199 0.1559
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.1199 0.175
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.8823 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0353 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0089 0.1199 0.3646
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0089 0.1199 0.134
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0089 0.1199 0.1559
Trichomonas vaginalis mercuric reductase, putative 0.0089 0.1199 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0256 0.6763 1
Toxoplasma gondii thioredoxin reductase 0.0256 0.6763 0.766
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0173 0.3998 0.5899
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0089 0.1199 0.175
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0089 0.1199 0.1559
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0069 0.0536 0.0765
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.8823 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0089 0.1199 0.175
Brugia malayi SWIRM domain containing protein 0.0185 0.442 0.6525
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0089 0.1199 0.134
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0256 0.6763 0.766
Giardia lamblia NADH oxidase lateral transfer candidate 0.0089 0.1199 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2286 0.3362
Loa Loa (eye worm) thioredoxin reductase 0.0256 0.6763 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2286 0.3362
Mycobacterium tuberculosis Probable oxidoreductase 0.0089 0.1199 0.134
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0089 0.1199 0.1182
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.8823 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0069 0.0536 0.0765
Leishmania major trypanothione reductase 0.0256 0.6763 1
Plasmodium vivax glutathione reductase, putative 0.0256 0.6763 0.766
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.8823 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Plasmodium falciparum DNA topoisomerase 2 0.0069 0.0536 0.0586
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0065 0.0416 0.0588
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.8823 1
Trypanosoma cruzi trypanothione reductase, putative 0.0256 0.6763 1
Plasmodium vivax DNA topoisomerase II, putative 0.0069 0.0536 0.0586
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0053 0.002 0.006
Loa Loa (eye worm) hypothetical protein 0.0173 0.3998 0.5899
Trypanosoma brucei trypanothione reductase 0.0256 0.6763 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0536 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0069 0.0536 0.0765
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0153 0.3335 0.2801
Echinococcus granulosus lysine specific histone demethylase 1A 0.0173 0.3998 0.5899
Plasmodium falciparum glutathione reductase 0.0089 0.1199 0.134
Brugia malayi Thioredoxin reductase 0.0256 0.6763 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0089 0.1199 0.175
Mycobacterium ulcerans DNA gyrase subunit B 0.0153 0.3335 0.3322
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.2286 0.3208
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0089 0.1199 0.1182
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.03 0.8229 0.9325
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Trypanosoma cruzi DNA topoisomerase II, putative 0.0058 0.0172 0.0226
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0089 0.1199 0.1559
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.329 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0256 0.6763 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0089 0.1199 0.134
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.3335 0.3766
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0065 0.0416 0.0588
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.8823 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0069 0.0536 0.0586
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.1188 0.1328
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0089 0.1199 0.175
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0153 0.3335 0.2801
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.1199 0.175
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0089 0.1199 0.134
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.2286 0.3362
Chlamydia trachomatis DNA gyrase subunit B 0.01 0.1584 0.1777
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0173 0.3998 0.5899
Loa Loa (eye worm) hypothetical protein 0.0185 0.442 0.6525
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.3335 0.3766
Loa Loa (eye worm) glutathione reductase 0.0256 0.6763 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.8823 0.8821
Onchocerca volvulus 0.0185 0.442 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0089 0.1199 0.175
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.3335 0.3766
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0089 0.1199 0.134
Brugia malayi amine oxidase, flavin-containing family protein 0.0066 0.0442 0.0626
Leishmania major DNA topoisomerase ii 0.0058 0.0172 0.0226
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0153 0.3335 0.3766
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0089 0.1199 0.134
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0069 0.0536 0.0765
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.8823 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0089 0.1199 0.134
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0089 0.1199 0.1182
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0089 0.1199 0.175
Plasmodium vivax thioredoxin reductase, putative 0.0256 0.6763 0.766
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0089 0.1199 0.134
Plasmodium falciparum glutathione reductase 0.0256 0.6763 0.766
Loa Loa (eye worm) TOPoisomerase family member 0.0069 0.0536 0.0765
Toxoplasma gondii NADPH-glutathione reductase 0.0089 0.1199 0.134
Brugia malayi glutathione reductase 0.0256 0.6763 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.3998 0.5899
Trypanosoma cruzi DNA topoisomerase II, putative 0.0058 0.0172 0.0226

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 3 % Fraction unbound in human plasma at 10 uM after 16 hrs by LC-MS/MS analysis ChEMBL. 25286019
IC50 (binding) = 0.37 uM Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay ChEMBL. 25286019
MIC (functional) <= 0.2 uM Antimicrobial activity against tolC-deficient Escherichia coli by broth microdilution method ChEMBL. 25286019

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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