Detailed information for compound 1828189

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.161 | Formula: C12H14BrN3O4
  • H donors: 3 H acceptors: 5 LogP: 0.1 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)Br
  • InChi: 1S/C12H14BrN3O4/c1-5-8-6(13)2-16(11(8)15-4-14-5)12-10(19)9(18)7(3-17)20-12/h2,4,7,9-10,12,17-19H,3H2,1H3/t7-,9-,10-,12-/m1/s1
  • InChiKey: UQQQHAFXXLQKCR-UGKPPGOTSA-N  

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 hypothetical protein 0.0402 0.2398 0.3942
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0121 0.0932
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Loa Loa (eye worm) glycogen phosphorylase 0.011 0.0524 0.4019
Brugia malayi hypothetical protein 0.0032 0.0025 0.0192
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Leishmania major thymidine kinase, putative 0.0512 0.3106 1
Schistosoma mansoni lamin 0.0053 0.0157 0.0215
Schistosoma mansoni hypothetical protein 0.0047 0.0121 0.0155
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0065 0.0238 0.1588
Echinococcus granulosus thymidylate kinase 0.0145 0.0747 0.1197
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.0524 0.1565
Onchocerca volvulus Ribonuclease H1 homolog 0.0067 0.0249 0.2905
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.0524 0.1565
Trichomonas vaginalis inositol monophosphatase, putative 0.0073 0.0287 0.0792
Trichomonas vaginalis thymidylate kinase, putative 0.0145 0.0747 0.2296
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0481 0.3688
Brugia malayi RNase H family protein 0.0067 0.0249 0.1909
Giardia lamblia Ribonuclease H 0.0067 0.0249 0.0229
Schistosoma mansoni hypothetical protein 0.0105 0.0493 0.0773
Schistosoma mansoni hypothetical protein 0.0035 0.0044 0.0027
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0057 0.0183 0.0453
Echinococcus multilocularis musashi 0.0053 0.0157 0.013
Schistosoma mansoni intermediate filament proteins 0.0053 0.0157 0.0215
Loa Loa (eye worm) hypothetical protein 0.005 0.0138 0.1062
Trypanosoma brucei RNA helicase, putative 0.0402 0.2398 0.7688
Echinococcus multilocularis Glycosyl transferase, family 35 0.011 0.0524 0.0497
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.067 0.0643
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0138 0.0306
Loa Loa (eye worm) inositol-1 0.0073 0.0287 0.2204
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0157 0.1206
Giardia lamblia CDC8 0.0145 0.0747 0.1934
Loa Loa (eye worm) hypothetical protein 0.0052 0.0151 0.1159
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0481 0.3688
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0057 0.0182 0.0448
Schistosoma mansoni hypothetical protein 0.0133 0.067 0.1067
Entamoeba histolytica Thymidylate kinase, putative 0.0145 0.0747 0.2297
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0139 0.0184
Echinococcus granulosus lamin dm0 0.0053 0.0157 0.0215
Brugia malayi RNase H family protein 0.0067 0.0249 0.1909
Brugia malayi RNase H family protein 0.0067 0.0249 0.1909
Trypanosoma cruzi thymidylate kinase, putative 0.0145 0.0747 0.2296
Trypanosoma brucei unspecified product 0.0076 0.0307 0.0858
Schistosoma mansoni thymidylate kinase 0.0145 0.0747 0.1197
Trichomonas vaginalis thymidine kinase, putative 0.0512 0.3106 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0045 0.0028
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0139 0.0111
Schistosoma mansoni phosphoglucomutase 0.0067 0.0249 0.0367
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0139 0.0184
Echinococcus granulosus thymidine kinase 0.0969 0.604 1
Trichomonas vaginalis ribonuclease H1, putative 0.0067 0.0249 0.0667
Brugia malayi hypothetical protein 0.0231 0.1303 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0044 0.0027
Schistosoma mansoni ap endonuclease 0.0057 0.0182 0.0256
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0045 0.0017
Schistosoma mansoni ap endonuclease 0.0057 0.0182 0.0256
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.067 0.1067
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0057 0.0182 0.1953
Onchocerca volvulus 0.0047 0.0121 0.1092
Trypanosoma brucei ingi protein (ORF1) 0.0076 0.0307 0.0858
Onchocerca volvulus 0.0053 0.0157 0.1602
Schistosoma mansoni glycogen phosphorylase 0.011 0.0524 0.0824
Brugia malayi thymidylate kinase 0.0145 0.0747 0.5736
Echinococcus multilocularis inositol monophosphatase 1 0.0073 0.0287 0.026
Entamoeba histolytica thymidine kinase, putative 0.0512 0.3106 1
Trichomonas vaginalis thymidine kinase, putative 0.0512 0.3106 1
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0738 0.1181
Echinococcus granulosus thymidine kinase 0.0969 0.604 1
Leishmania major ribonuclease H1, putative 0.0067 0.0249 0.0667
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Schistosoma mansoni inositol monophosphatase 0.0073 0.0287 0.0431
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0057 0.0182 0.0154
Leishmania major hypothetical protein, conserved 0.0057 0.0183 0.0453
Echinococcus multilocularis thymidine kinase 0.0969 0.604 0.6029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0139 0.0184
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0073 0.0287 0.0792
Schistosoma mansoni phosphoglucomutase 0.0067 0.0249 0.0367
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0139 0.1065
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0073 0.0287 0.0792
Onchocerca volvulus 0.0053 0.0157 0.1602
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.1303 0.1279
Brugia malayi exodeoxyribonuclease III family protein 0.0057 0.0182 0.1396
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0045 0.0343
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0057 0.0182 0.1396
Schistosoma mansoni inositol monophosphatase 0.0073 0.0287 0.0431
Brugia malayi beta-lactamase 0.0035 0.0045 0.0343
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.0307 0.0858
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0057 0.0182 0.0714
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0138 0.1334
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.1303 0.2121
Entamoeba histolytica glycogen phosphorylase, putative 0.0047 0.0123 0.0258
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0287 0.0792
Loa Loa (eye worm) hypothetical protein 0.007 0.0271 0.208
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.0524 0.1565
Echinococcus multilocularis transfer RNA-Ile 0.0969 0.604 0.6029
Trichomonas vaginalis thymidylate kinase, putative 0.0145 0.0747 0.2296
Schistosoma mansoni hypothetical protein 0.0166 0.0882 0.1421
Schistosoma mansoni glycogen phosphorylase 0.0047 0.0123 0.0159
Schistosoma mansoni lipoxygenase 0.0054 0.0165 0.0228
Trypanosoma brucei thymidylate kinase, putative 0.0145 0.0747 0.2296
Trypanosoma cruzi thymidine kinase, putative 0.0512 0.3106 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0045 0.0343
Echinococcus multilocularis ribonuclease H1 0.0067 0.0249 0.0221
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0045 0.0343
Brugia malayi beta-lactamase family protein 0.0035 0.0045 0.0343
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0044 0.0027
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0165 0.0138
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0028 0.0215
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0738 0.1181
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0139 0.0184
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0145 0.0747 1
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0157 0.1206
Echinococcus granulosus glycogen phosphorylase 0.011 0.0524 0.0824
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0045 0.0028
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0145 0.0747 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 0.0738 0.0712
Giardia lamblia Glycogen phosphorylase 0.011 0.0524 0.1169
Trichomonas vaginalis ap endonuclease, putative 0.0057 0.0182 0.0448
Schistosoma mansoni survival motor neuron protein 0.0047 0.0121 0.0155
Giardia lamblia Thymidine kinase 0.0512 0.3106 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0165 0.0228
Toxoplasma gondii thymidylate kinase 0.0145 0.0747 1
Schistosoma mansoni lamin 0.0053 0.0157 0.0215
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0073 0.0287 0.0793
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0057 0.0182 0.0448
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0065 0.0238 0.2753
Loa Loa (eye worm) hypothetical protein 0.0231 0.1303 1
Echinococcus multilocularis thymidylate kinase 0.0145 0.0747 0.0721
Leishmania major hypothetical protein, conserved 0.005 0.0138 0.0306
Echinococcus multilocularis glycogen phosphorylase 0.011 0.0524 0.0497
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0047 0.0123 0.1121
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.0524 0.1565
Schistosoma mansoni thymidylate kinase 0.0145 0.0747 0.1197
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0047 0.0123 0.0647
Echinococcus multilocularis lamin 0.0053 0.0157 0.013
Brugia malayi intermediate filament protein 0.0053 0.0157 0.1206
Trypanosoma cruzi thymidine kinase, putative 0.0512 0.3106 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0139 0.0111
Entamoeba histolytica glycogenphosphorylase, putative 0.0047 0.0123 0.0258
Echinococcus multilocularis lamin dm0 0.0053 0.0157 0.013
Echinococcus multilocularis glycogen phosphorylase 0.011 0.0524 0.0497
Onchocerca volvulus Glycogen phosphorylase homolog 0.011 0.0524 0.6816
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0969 0.604 1
Trichomonas vaginalis thymidine kinase, putative 0.0512 0.3106 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0028 0.0215
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0057 0.0183 0.0453
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0044 0.0016
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0057 0.0182 0.0256
Schistosoma mansoni hypothetical protein 0.0145 0.0747 0.1197
Toxoplasma gondii ribonuclease HI protein 0.0067 0.0249 0.2905
Schistosoma mansoni glycogen phosphorylase 0.011 0.0524 0.0824
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0073 0.0287 0.3451
Mycobacterium ulcerans thymidylate kinase 0.0145 0.0747 1
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0138 0.0306
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0138 0.1334
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.1263 1
Brugia malayi Inositol-1 0.0073 0.0287 0.2204
Echinococcus granulosus intermediate filament protein 0.0053 0.0157 0.0215
Loa Loa (eye worm) hypothetical protein 0.0103 0.0481 0.3688
Echinococcus granulosus Glycosyl transferase family 35 0.011 0.0524 0.0824
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0271 0.208
Trypanosoma cruzi ribonuclease H1, putative 0.0067 0.0249 0.0667
Echinococcus multilocularis geminin 0.0166 0.0882 0.0857
Echinococcus granulosus inositol monophosphatase 1 0.0073 0.0287 0.0431
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0057 0.0182 0.1127
Trypanosoma brucei thymidylate kinase, putative 0.0145 0.0747 0.2296
Onchocerca volvulus Putative thymidylate kinase 0.0145 0.0747 1
Trypanosoma cruzi ribonuclease H1, putative 0.0067 0.0249 0.0667
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0076 0.0307 0.0858
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0028 0.0215
Brugia malayi beta-lactamase family protein 0.0035 0.0045 0.0343
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0287 0.0792
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0045 0.0028
Trypanosoma cruzi thymidylate kinase, putative 0.0145 0.0747 0.2296
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0157 0.1206
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0067 0.0249 0.1183
Chlamydia trachomatis thymidylate kinase 0.0145 0.0747 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0139 0.0184
Treponema pallidum ribonuclease H (rnhA) 0.0067 0.0249 0.1183
Trichomonas vaginalis ap endonuclease, putative 0.0057 0.0182 0.0448
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0145 0.0747 0.577
Echinococcus granulosus ribonuclease H1 0.0067 0.0249 0.0367
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0287 0.0792
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0057 0.0182 0.0448
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0073 0.0287 0.1862
Echinococcus granulosus lamin 0.0053 0.0157 0.0215
Brugia malayi hypothetical protein 0.0035 0.0044 0.0341
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0057 0.0182 0.1953
Echinococcus multilocularis thymidine kinase 0.0969 0.604 0.6029
Loa Loa (eye worm) hypothetical protein 0.0033 0.0028 0.0215
Schistosoma mansoni hypothetical protein 0.007 0.0271 0.0404
Echinococcus granulosus glycogen phosphorylase 0.011 0.0524 0.0824
Schistosoma mansoni hypothetical protein 0.0166 0.0882 0.1421
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0287 0.0792
Schistosoma mansoni thymidine kinase 0.0969 0.604 1
Treponema pallidum thymidylate kinase (tmk) 0.0145 0.0747 1
Toxoplasma gondii exonuclease III APE 0.0057 0.0182 0.1953
Plasmodium falciparum thymidylate kinase 0.0145 0.0747 1
Echinococcus granulosus geminin 0.0166 0.0882 0.1421
Brugia malayi carbohydrate phosphorylase 0.011 0.0524 0.4019
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0343
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0139 0.1065
Schistosoma mansoni phosphoglucomutase 0.0067 0.0249 0.0367
Loa Loa (eye worm) thymidylate kinase 0.0145 0.0747 0.5736
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0057 0.0182 0.0449
Plasmodium vivax thymidylate kinase, putative 0.0145 0.0747 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0157 0.1206
Trypanosoma brucei ribonuclease H1 0.0067 0.0249 0.0667
Trypanosoma brucei thymidine kinase 0.0512 0.3106 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0047 0.0123 0.0258
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0481 0.3688
Leishmania major thymidylate kinase-like protein 0.0145 0.0747 0.2296
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0138 0.0306
Brugia malayi hypothetical protein 0.005 0.0138 0.1062
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0057 0.0182 0.0448
Trypanosoma brucei ingi protein (ORF1) 0.0076 0.0307 0.0858
Giardia lamblia Deoxynucleoside kinase 0.0396 0.2363 0.7461
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0073 0.0287 0.3451

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli CCM 3954 after 24 hrs ChEMBL. 24397620
Activity (functional) Antifungal activity against Candida albicans after 48 hrs ChEMBL. 24397620
Activity (functional) Antibacterial activity against multi-resistant Escherichia coli C/16702 after 24 hrs ChEMBL. 24397620
CC50 (ADMET) = 35.61 uM Cytotoxicity against human HuH7 cells infected with Hepatitis C virus subtype 1b ChEMBL. 24397620
IC50 (functional) = 19.6 uM Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT assay ChEMBL. 24397620

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24397620

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

No literature references available for this target.

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