Detailed information for compound 229664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 590.549 | Formula: C22H30N12O8
  • H donors: 10 H acceptors: 12 LogP: -3.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2NCCNc1nc(N)nc2c1ncn2[C@H]1O[C@H]([C@H]([C@@H]1O)O)CO
  • InChi: 1S/C22H30N12O8/c23-21-29-15(9-17(31-21)33(5-27-9)19-13(39)11(37)7(3-35)41-19)25-1-2-26-16-10-18(32-22(24)30-16)34(6-28-10)20-14(40)12(38)8(4-36)42-20/h5-8,11-14,19-20,35-40H,1-4H2,(H3,23,25,29,31)(H3,24,26,30,32)/t7-,8+,11+,12-,13?,14?,19-,20+
  • InChiKey: KZJQNHQUGGQSCM-GYFJDRFBSA-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
Loa Loa (eye worm) hypothetical protein 0.0078 0.2201 0.3739
Echinococcus granulosus peregrin 0.0031 0.0644 0.0712
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0282 0.9039 1
Brugia malayi Matrixin family protein 0.0188 0.588 1
Brugia malayi jmjC domain containing protein 0.0102 0.3003 0.5103
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.0644 0.1439
Loa Loa (eye worm) hypothetical protein 0.0078 0.2201 0.3739
Echinococcus granulosus cpg binding protein 0.0032 0.0687 0.076
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0258 0.0432
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1773 0.51
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0644 0.0712
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0082 0.2345 0.6954
Brugia malayi Matrixin family protein 0.0078 0.2201 0.3739
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0644 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.092 0.1559
Schistosoma mansoni hypothetical protein 0.011 0.3285 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0152 0.4684 1
Brugia malayi Matrixin family protein 0.0078 0.2201 0.3739
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.3003 0.3322
Echinococcus multilocularis cpg binding protein 0.0032 0.0687 0.076
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0311 1 0.5
Onchocerca volvulus Matrilysin homolog 0.0078 0.2201 0.3324
Schistosoma mansoni hypothetical protein 0.0031 0.0644 0.1439
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.105 0.1161
Onchocerca volvulus 0.011 0.3285 0.5615
Loa Loa (eye worm) hypothetical protein 0.0053 0.1384 0.2349
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0152 0.4684 1
Plasmodium falciparum phd finger protein, putative 0.0031 0.0644 1
Brugia malayi Bromodomain containing protein 0.0031 0.0644 0.1089
Onchocerca volvulus Alhambra homolog 0.0031 0.0644 0.0033
Schistosoma mansoni cpg binding protein 0.0032 0.0687 0.1578
Brugia malayi Matrixin family protein 0.0078 0.2201 0.3739
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.0644 0.0712
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0282 0.9039 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0628 0.1062
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0862 0.0954
Echinococcus granulosus jumonji domain containing protein 0.0043 0.105 0.1161
Loa Loa (eye worm) matrix metalloproteinase 0.0078 0.2201 0.3739
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.092 0.2335
Brugia malayi jmjC domain containing protein 0.0039 0.092 0.1559
Onchocerca volvulus Matrix metalloproteinase homolog 0.0172 0.5361 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.3003 0.3322
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0172 0.5361 0.9117
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.2767 0.4702
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.092 0.2335
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.0644 0.1089
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0152 0.4684 1
Brugia malayi Matrixin family protein 0.0078 0.2201 0.3739
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Brugia malayi Hemopexin family protein 0.011 0.3285 0.5585
Onchocerca volvulus 0.0078 0.2201 0.3324
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.1748 0.2967
Loa Loa (eye worm) hypothetical protein 0.0031 0.0644 0.1089
Brugia malayi PHD-finger family protein 0.0031 0.0644 0.1089
Schistosoma mansoni jumonji domain containing protein 0.0081 0.2305 0.6822
Brugia malayi CXXC zinc finger family protein 0.0031 0.0628 0.1062
Loa Loa (eye worm) hypothetical protein 0.0078 0.2201 0.3739
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0078 0.2201 0.6487
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1542 1
Onchocerca volvulus Matrilysin homolog 0.0172 0.5361 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0095 0.2767 0.4702
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.092 0.1018
Loa Loa (eye worm) matrixin family protein 0.0188 0.588 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Echinococcus multilocularis peregrin 0.0031 0.0644 0.0712
Giardia lamblia Fructose-bisphosphate aldolase 0.0311 1 1
Schistosoma mansoni cpg binding protein 0.0032 0.0687 0.1578
Treponema pallidum fructose-bisphosphate aldolase 0.0311 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 1 0.5
Schistosoma mansoni cpg binding protein 0.0031 0.0628 0.1389

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 500 uM 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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