Detailed information for compound 63091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.497 | Formula: C25H28N2O10
  • H donors: 4 H acceptors: 5 LogP: 2.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)C(=O)N
  • InChi: 1S/C25H28N2O10/c1-10-6-8-13(27-10)22(31)36-19-17(29)24(37-25(3,4)20(19)33-5)34-14-9-7-12-16(28)15(21(26)30)23(32)35-18(12)11(14)2/h6-9,17,19-20,24,27-29H,1-5H3,(H2,26,30)/t17-,19+,20-,24-/m1/s1
  • InChiKey: JGEKVZLVQFCLBO-SSYAZSBWSA-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
Schistosoma mansoni sodium/chloride dependent transporter 0.0148 0.0463 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0079 0.1696
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0051 0.1099
Brugia malayi Dihydrofolate reductase 0.0043 0.0066 0.0976
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0043 0.0066 0.0028
Brugia malayi hypothetical protein 0.005 0.0093 0.1377
Loa Loa (eye worm) solute carrier family 6 member 4 0.0148 0.0463 0.687
Loa Loa (eye worm) dihydrofolate reductase 0.0043 0.0066 0.0976
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0019 0.0108
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.001 0.0217
Onchocerca volvulus 0.0039 0.0051 0.0481
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0463 1
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0019 0.0281
Brugia malayi thymidylate synthase 0.0105 0.0301 0.4471
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.0303 0.0266
Loa Loa (eye worm) hypothetical protein 0.0148 0.0463 0.687
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.0408
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0014 0.0305
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.011
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0167 0.0537 0.5427
Echinococcus multilocularis serotonin transporter 0.0148 0.0463 1
Leishmania major trypanothione reductase 0.0046 0.0079 0.1696
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.0303 0.0266
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0051 0.0821
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.003 0.0019 0.0409
Onchocerca volvulus 0.0105 0.0301 0.3748
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0014 0.0305
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0051 0.1099
Schistosoma mansoni dihydrofolate reductase 0.0043 0.0066 0.1151
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Plasmodium vivax glutathione reductase, putative 0.0046 0.0079 0.1696
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0148 0.0463 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0014 0.0304
Echinococcus multilocularis dihydrofolate reductase 0.0043 0.0066 0.1421
Loa Loa (eye worm) hypothetical protein 0.0039 0.0051 0.0756
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0673 1
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.003 0.0019 0.3715
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0043 0.0066 0.0047
Echinococcus granulosus cysteinyl tRNA synthetase 0.0039 0.0051 0.11
Giardia lamblia Cysteinyl-tRNA synthetase 0.0039 0.0051 1
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0167 0.0537 0.0519
Mycobacterium tuberculosis Probable reductase 0.0105 0.0303 0.0266
Loa Loa (eye worm) hypothetical protein 0.003 0.0019 0.0281
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0725 0.2649 0.2635
Leishmania major cysteinyl-tRNA synthetase, putative 0.0039 0.0051 0.1099
Brugia malayi glutathione reductase 0.0046 0.0079 0.1167
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0014 0.0304
Echinococcus granulosus dihydrofolate reductase 0.0043 0.0066 0.1421
Onchocerca volvulus 0.0231 0.078 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0079 0.1696
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0128 0.2769
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.0347 0.031
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0463 1
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.0408
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.0347 0.031
Mycobacterium ulcerans glycosyltransferase 0.0035 0.0038 0.0019
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.3715
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.003 0.0019 0.0243
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.003 0.0019 0.0409
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0105 0.0301 0.0264
Loa Loa (eye worm) serotonin transporter b 0.0148 0.0463 0.687
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.011
Plasmodium vivax cysteine--tRNA ligase, putative 0.0039 0.0051 0.1099
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.0303 0.0266
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0128 0.0091
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0148 0.0463 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0019 0.0108
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.0408
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0123 0.0368 0.0331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.011
Loa Loa (eye worm) norepinephrine transporter 0.0148 0.0463 0.687
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0079 0.1696
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0079 0.0041
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0148 0.0463 1
Echinococcus granulosus thymidylate synthase 0.0105 0.0301 0.6508
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0039 0.0051 0.1099
Loa Loa (eye worm) hypothetical protein 0.0148 0.0463 0.687
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0128 0.2772
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.0301 0.6399
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0148 0.0463 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2665 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0093 0.2002
Brugia malayi Thioredoxin reductase 0.0046 0.0079 0.1167
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0039 0.0051 0.0756
Echinococcus multilocularis thymidylate synthase 0.0105 0.0301 0.6508
Plasmodium falciparum glutathione reductase 0.0046 0.0079 0.1696
Brugia malayi Pre-SET motif family protein 0.0029 0.0014 0.0209
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0039 0.0051 0.1099
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.0303 0.0266
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0275 0.0947 1
Trichomonas vaginalis set domain proteins, putative 0.0231 0.078 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0148 0.0463 0.687
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0051 0.0821
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0148 0.0463 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0039 0.0051 1
Brugia malayi Pre-SET motif family protein 0.0203 0.0673 1
Mycobacterium ulcerans thymidylate synthase 0.0105 0.0301 0.0283
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0128 0.2772
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.003 0.0019 0.0408
Onchocerca volvulus 0.003 0.0019 0.0063
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0051 0.1099
Loa Loa (eye worm) hypothetical protein 0.0148 0.0463 0.687
Plasmodium falciparum thioredoxin reductase 0.0046 0.0079 0.1696
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.0408
Onchocerca volvulus 0.0148 0.0463 0.5858
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0725 0.2649 0.2621
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0014 0.0305
Echinococcus granulosus serotonin transporter 0.0148 0.0463 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.0303 0.0266
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0167 0.0537 0.5427
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Treponema pallidum sodium- and chloride- dependent transporter 0.0148 0.0463 0.4594
Trypanosoma brucei trypanothione reductase 0.0046 0.0079 0.1696
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0123 0.0368 0.0331
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.0347 0.031
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0051 0.1099
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.0301 0.0264
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0039 0.0051 0.0032
Echinococcus granulosus leucyl tRNA synthetase 0.0039 0.0051 0.11
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.003 0.0019 0.0408
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0167 0.0537 0.1872
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0093 0.1189
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0043 0.0066 0.0028
Loa Loa (eye worm) thymidylate synthase 0.0105 0.0301 0.4471
Loa Loa (eye worm) hypothetical protein 0.0029 0.0014 0.0209
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0039 0.0051 0.0756
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0725 0.2649 0.2621
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0128 0.2769
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0725 0.2649 1
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0275 0.0947 1
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0019 0.0408
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0079 0.1167
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.0303 0.0266
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.0347 0.031
Loa Loa (eye worm) glutathione reductase 0.0046 0.0079 0.1167
Chlamydia trachomatis dihydrofolate reductase 0.0043 0.0066 0.0165
Brugia malayi dihydrofolate reductase family protein 0.0043 0.0066 0.0976
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2665 1 1
Mycobacterium tuberculosis Hypothetical protein 0.005 0.0093 0.0055
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0039 0.0051 0.11
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0039 0.0051 0.0653

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) ND 0 ug ml-1 Antibacterial activity against ofloxacin, oxacillin, erythromycin resistant Staphylococcus aureus 011GO64; Not determined. ChEMBL. 10673102
MIC (functional) 0 ug ml-1 Antibacterial activity of the compound tested against oxacillin resistant Staphylococcus epidermidis 012GO42; not determined ChEMBL. 10673102
MIC (functional) 0 ug ml-1 Compound was evaluated for antibacterial activity against oxacillin and teicoplanin resistant S. epidermidis 012GO39 strain; not determined ChEMBL. 10450985
MIC (functional) < 0.04 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus 011HT3 ChEMBL. 10673102
MIC (functional) < 0.04 ug ml-1 Antibacterial activity against Staphylococcus aureus 011HT3 strain ChEMBL. 10450985
MIC (functional) < 0.04 ug ml-1 Antibacterial activity against ofloxacin, oxacillin and erythromycin resistant Staphylococcus aureus strain 011GO76 ChEMBL. 10450985
MIC (functional) = 0.15 ug ml-1 Antibacterial activity of the compound tested against Streptococcus pyogenes 02AIUC1 ChEMBL. 10673102
MIC (functional) = 0.15 ug ml-1 Antibacterial activity against Streptococcus pyogenes 02A1UC1 strain ChEMBL. 10450985
MIC (functional) = 2.5 ug ml-1 Antibacterial activity of the compound tested against novobiocin resistant Staphylococcus aureus 011HT1 ChEMBL. 10673102
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against vancomycin, teicoplanin, erythromycin resistant Enterococcus faecium ChEMBL. 10673102
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against Staphylococcus aureus novobiocin resistant strain 011HT1 ChEMBL. 10450985
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against vancomycin, teicoplanin and erythromycin resistant Enterococcus faecium 02D31P2 strain ChEMBL. 10450985
Ratio (binding) = 1.67 Ratio of IC50 compared to novobiocin in E. coli DNA gyrase supercoiling assay ChEMBL. 10450985
Ratio (functional) = 1.67 In vitro activity against E. coli DNA gyrase subunit B supercoiling, expressed as IC50 novobiocin / IC50 compound ChEMBL. 10673102
Ratio (binding) = 1.67 Ratio of IC50 compared to novobiocin in E. coli DNA gyrase supercoiling assay ChEMBL. 10450985

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

2 literature references were collected for this gene.

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