Detailed information for compound 228466

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.405 | Formula: C18H22N6O4
  • H donors: 5 H acceptors: 6 LogP: 0.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2NC(c1ccccc1)C
  • InChi: 1S/C18H22N6O4/c1-9(10-5-3-2-4-6-10)21-15-12-16(23-18(19)22-15)24(8-20-12)17-14(27)13(26)11(7-25)28-17/h2-6,8-9,11,13-14,17,25-27H,7H2,1H3,(H3,19,21,22,23)/t9?,11?,13-,14-,17?/m0/s1
  • InChiKey: BCZIBYCVFGZOEW-XWNFUWEWSA-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
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0332 0.3653 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0191 0.0191
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0849 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0049 0.0191 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0332 0.3653 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0023 0.0001
Schistosoma mansoni dihydroorotate dehydrogenase 0.0849 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0849 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0023 0.0023
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0849 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0849 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0849 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0023 0.0023
Brugia malayi hypothetical protein 0.0036 0.0023 0.0023
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0332 0.3653 1
Brugia malayi beta-lactamase family protein 0.0036 0.0023 0.0023
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0332 0.3653 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0849 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0332 0.3653 1
Leishmania major dihydroorotate dehydrogenase 0.0849 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0332 0.3653 0.3653
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2377 0.2359
Brugia malayi beta-lactamase 0.0036 0.0023 0.0023
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0849 1 1
Onchocerca volvulus 0.0036 0.0023 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0332 0.3653 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0849 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0849 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0023 0.0023
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0023 0.0001
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0332 0.3653 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0849 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0332 0.3653 1
Onchocerca volvulus 0.0036 0.0023 0.5
Loa Loa (eye worm) beta-lactamase 0.0036 0.0023 0.1221
Brugia malayi beta-lactamase family protein 0.0036 0.0023 0.0023
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0191 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Loa Loa (eye worm) hypothetical protein 0.0036 0.0023 0.1221
Plasmodium falciparum dihydroorotate dehydrogenase 0.0849 1 0.5
Onchocerca volvulus 0.0036 0.0023 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0849 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0332 0.3653 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0023 0.1221
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0191 0.0191
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0332 0.3653 0.3638
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0332 0.3653 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0332 0.3653 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 mM evaluated for the inhibition of Trypanosoma brucei Phosphoglycerate kinase (PGK) ChEMBL. 11063610

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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