Detailed information for compound 429364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 203.196 | Formula: C7H13N3O4
  • H donors: 3 H acceptors: 3 LogP: -0.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)CCN=[N+]=[N-]
  • InChi: 1S/C7H13N3O4/c8-10-9-2-1-4-6(12)7(13)5(3-11)14-4/h4-7,11-13H,1-3H2/t4-,5+,6-,7+/m0/s1
  • InChiKey: QCGRPTISDJQMGN-BNHYGAARSA-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
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0412 1 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0211 0.0211
Plasmodium vivax DNA polymerase alpha, putative 0.0181 0.4195 0.3889
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0014 0.0011
Schistosoma mansoni single-minded 0.0056 0.1044 0.0851
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0066 0.1289 0.1286
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0412 1 1
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0148 0.335 0.3348
Brugia malayi DNA polymerase alpha catalytic subunit 0.0181 0.4195 0.4163
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0239 0.5655 0.5655
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0148 0.335 0.3207
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0501 0.0296
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0158 0.3603 0.3601
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0158 0.3603 0.3601
Loa Loa (eye worm) hypothetical protein 0.0082 0.1699 0.1699
Loa Loa (eye worm) hypothetical protein 0.0015 0.0014 0.0014
Onchocerca volvulus 0.0055 0.1032 0.1029
Loa Loa (eye worm) hypothetical protein 0.0031 0.0418 0.0418
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0412 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.0211 0.0208
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0501 0.0498
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0412 1 1
Onchocerca volvulus Huntingtin homolog 0.0141 0.318 0.3177
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0412 1 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0412 1 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0211 0.0156
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0148 0.335 0.3348
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0501 0.0296
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0412 1 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0082 0.1699 0.1699
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.1032 0.0982
Onchocerca volvulus 0.0041 0.0679 0.0676
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0076 0.1543 0.136
Loa Loa (eye worm) RecQ helicase 0.0023 0.0211 0.0211
Plasmodium falciparum DNA polymerase zeta catalytic subunit, putative 0.0066 0.1289 0.1102
Trichomonas vaginalis DNA polymerase II, putative 0.0158 0.3603 0.3601
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0148 0.335 0.3207
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0014 0.0011
Echinococcus multilocularis musashi 0.0031 0.0418 0.0414
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0015 0.0004 0.0004
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0501 0.0296
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0148 0.335 0.3207
Brugia malayi hypothetical protein 0.0188 0.4356 0.4325
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.1289 0.1286
Brugia malayi PAS domain containing protein 0.0056 0.1044 0.0994
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0193 0.4494 0.4375
Schistosoma mansoni lamin 0.0031 0.0418 0.0211
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0148 0.335 0.3348
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0418 0.0364
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0066 0.1289 0.1102
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0412 1 1
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0082 0.1699 0.152
Loa Loa (eye worm) hypothetical protein 0.0082 0.1699 0.1699
Loa Loa (eye worm) hypoxia-induced factor 1 0.0173 0.3991 0.3991
Onchocerca volvulus Huntingtin homolog 0.0141 0.318 0.3177
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0148 0.335 0.3348
Toxoplasma gondii DNA polymerase 0.0412 1 1
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0148 0.335 0.3207
Loa Loa (eye worm) hypothetical protein 0.0034 0.0501 0.0501
Loa Loa (eye worm) hypothetical protein 0.0023 0.0211 0.0211
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0412 1 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0193 0.4494 0.4492
Brugia malayi hypothetical protein 0.0272 0.6474 0.6455
Onchocerca volvulus 0.0034 0.0501 0.0498
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0148 0.335 0.3348
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0148 0.335 0.3348
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0412 1 1
Echinococcus granulosus lamin 0.0031 0.0418 0.0414
Loa Loa (eye worm) hypothetical protein 0.0066 0.1289 0.1289
Echinococcus granulosus lamin dm0 0.0031 0.0418 0.0414
Brugia malayi Pre-SET motif family protein 0.0034 0.0501 0.0448
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0217 0.5086 0.5084
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0211 0.0208
Loa Loa (eye worm) hypothetical protein 0.003 0.0403 0.0403
Mycobacterium leprae Possible regulatory protein 0.0015 0.0004 0.5
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0412 1 1
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0211 0.0208
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.033 0.7939 0.7939
Brugia malayi DNA polymerase family B containing protein 0.0148 0.335 0.3313
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0056 0.0056
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0412 1 1
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0076 0.1543 0.136
Schistosoma mansoni survival motor neuron protein 0.0055 0.1032 0.0839
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0211 0.0156
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0501 0.0296
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0024 0.023 0.0019
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0148 0.335 0.3207
Echinococcus granulosus survival motor neuron protein 1 0.0272 0.6474 0.6473
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0158 0.3603 0.3465
Brugia malayi hypothetical protein 0.0141 0.318 0.3142
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0066 0.1289 0.1289
Loa Loa (eye worm) hypothetical protein 0.0015 0.0004 0.0004
Schistosoma mansoni lamin 0.0031 0.0418 0.0211
Echinococcus granulosus intermediate filament protein 0.0031 0.0418 0.0414
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0211 0.0208
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0148 0.335 0.3348
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0211 0.0208
Loa Loa (eye worm) hypothetical protein 0.0217 0.5086 0.5086
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0066 0.1289 0.1286
Giardia lamblia DNA polymerase alpha subunit A 0.0111 0.2433 0.227
Echinococcus multilocularis lamin 0.0031 0.0418 0.0414
Toxoplasma gondii DNA polymerase family B protein 0.0148 0.335 0.3207
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0.0004 0.5
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0148 0.335 0.2999
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0193 0.4494 0.4492
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0148 0.335 0.2999
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0158 0.3603 0.3601
Loa Loa (eye worm) hypothetical protein 0.0272 0.6474 0.6474
Schistosoma mansoni intermediate filament proteins 0.0031 0.0418 0.0211
Loa Loa (eye worm) hypothetical protein 0.0141 0.318 0.318
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.0211 0.0208
Onchocerca volvulus 0.0031 0.0418 0.0414
Toxoplasma gondii DNA polymerase family B protein 0.0066 0.1289 0.1102
Trichomonas vaginalis set domain proteins, putative 0.0273 0.6486 0.6485
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0211 0.00000000026657
Loa Loa (eye worm) hypothetical protein 0.0188 0.4356 0.4356
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0501 0.0296
Schistosoma mansoni hypothetical protein 0.0055 0.1032 0.0839
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0211 0.0208
Brugia malayi Pre-SET motif family protein 0.0239 0.5655 0.5631
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0679 0.0676
Echinococcus granulosus single minded 2 0.0041 0.0679 0.0676
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0082 0.1699 0.1696
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0211 0.0208
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0211 0.0156
Echinococcus multilocularis survival motor neuron protein 1 0.0272 0.6474 0.6473
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.0211 0.0208
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0148 0.335 0.3348
Onchocerca volvulus DNA polymerase homolog 0.0148 0.335 0.3348
Loa Loa (eye worm) hypothetical protein 0.0066 0.1289 0.1289
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0148 0.335 0.3348
Onchocerca volvulus 0.0273 0.6486 0.6485
Brugia malayi hypoxia-induced factor 1 0.0173 0.3991 0.3957
Loa Loa (eye worm) hypothetical protein 0.0141 0.318 0.318
Echinococcus granulosus bloom syndrome protein 0.0023 0.0211 0.0208
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0501 0.0498
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0148 0.335 0.3348
Onchocerca volvulus 0.0031 0.0418 0.0414
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0418 0.0418
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0181 0.4195 0.407
Schistosoma mansoni aryl hydrocarbon receptor 0.0056 0.1044 0.0851
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0148 0.335 0.3313
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0679 0.0627
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0501 0.0498
Echinococcus multilocularis lamin dm0 0.0031 0.0418 0.0414
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0412 1 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.0211 0.0208
Brugia malayi Cytochrome P450 family protein 0.0022 0.0198 0.0143
Brugia malayi intermediate filament protein 0.0031 0.0418 0.0364
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0198 0.0198
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0469 0.0466
Mycobacterium ulcerans putative regulatory protein 0.0041 0.0679 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0418 0.0418

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5600 uM Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase ChEMBL. 17317181
Ki (binding) = 5600 uM Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase ChEMBL. 17317181
Ki (binding) = 5640 uM Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6 ChEMBL. 17582660

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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