Detailed information for compound 1642142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.449 | Formula: C20H23FN8
  • H donors: 3 H acceptors: 4 LogP: 2.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCNCC1
  • InChi: 1S/C20H23FN8/c21-14-3-1-2-4-15(14)26-19-16-17(18(25-12-24-16)23-11-13-5-6-13)27-20(28-19)29-9-7-22-8-10-29/h1-4,12-13,22H,5-11H2,(H,23,24,25)(H,26,27,28)
  • InChiKey: QMAZVNZXDLDRHV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ketohexokinase (fructokinase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_133459 All targets in OG5_133459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Brugia malayi hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei ribokinase, putative ketohexokinase (fructokinase) 298 aa 307 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0685 0.9727 1
Onchocerca volvulus 0.0612 0.8614 0.8835
Brugia malayi hypothetical protein 0.0312 0.4032 0.4037
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0685 0.9727 0.9716
Schistosoma mansoni hypothetical protein 0.0134 0.1304 0.0973
Onchocerca volvulus 0.0312 0.4032 0.4037
Echinococcus granulosus tissue type plasminogen activator 0.0134 0.1304 1
Onchocerca volvulus 0.0073 0.0366 0.0199
Onchocerca volvulus 0.0073 0.0366 0.0199
Loa Loa (eye worm) hypothetical protein 0.0134 0.1304 0.134
Loa Loa (eye worm) hypothetical protein 0.0685 0.9727 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0366 0.0377
Brugia malayi Kringle domain containing protein 0.0134 0.1304 0.1181
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0073 0.0366 0.0199
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0082 0.0505 0.0144
Onchocerca volvulus 0.0134 0.1304 0.1181
Loa Loa (eye worm) hypothetical protein 0.0073 0.0366 0.0377
Brugia malayi Trypsin-like protease protein 5 0.0073 0.0366 0.0199
Loa Loa (eye worm) hypothetical protein 0.0685 0.9727 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0176 0.0181
Mycobacterium ulcerans hypothetical protein 0.0073 0.0366 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0134 0.1304 0.5
Brugia malayi Protein kinase domain containing protein 0.0134 0.1304 0.1181
Brugia malayi Trypsin family protein 0.0073 0.0366 0.0199
Brugia malayi Trypsin family protein 0.0685 0.9727 1
Onchocerca volvulus 0.0073 0.0366 0.0199
Brugia malayi hypothetical protein 0.0073 0.0366 0.0199
Loa Loa (eye worm) hypothetical protein 0.0073 0.0366 0.0377
Leishmania major hypothetical protein, conserved 0.0134 0.1304 0.5
Brugia malayi Trypsin family protein 0.0073 0.0366 0.0199
Onchocerca volvulus 0.0073 0.0366 0.0199
Loa Loa (eye worm) TK/ROR protein kinase 0.0134 0.1304 0.134
Toxoplasma gondii kringle domain-containing protein 0.0134 0.1304 0.5
Brugia malayi Trypsin family protein 0.0073 0.0366 0.0199
Loa Loa (eye worm) hypothetical protein 0.0312 0.4032 0.4145
Loa Loa (eye worm) trypsin family protein 0.0073 0.0366 0.0377
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0134 0.1304 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0134 0.1304 0.5
Onchocerca volvulus 0.0073 0.0366 0.0199
Echinococcus multilocularis tissue type plasminogen activator 0.0134 0.1304 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0366 0.0377
Loa Loa (eye worm) hypothetical protein 0.0073 0.0366 0.0377

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1500 nM Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay ChEMBL. 24900346

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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