Detailed information for compound 1628304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.56 | Formula: C22H26N8S
  • H donors: 3 H acceptors: 4 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CC2(C1)CNC2
  • InChi: 1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
  • InChiKey: HWRXWXISYHCNJM-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
Brugia malayi hypothetical protein 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

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
Echinococcus multilocularis calcium activated potassium channel 0.0534 0.1718 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.0534 0.1718 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.0534 0.1718 0.0037
Brugia malayi Kinase associated domain 1 family protein 0.053 0.1687 0.1687
Onchocerca volvulus 0.0312 0 0.5
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0534 0.1718 0.0074
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.1071 0.589 1
Schistosoma mansoni serine/threonine protein kinase 0.0534 0.1718 0.0037
Schistosoma mansoni serine/threonine kinase 0.1601 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0534 0.1718 0.0037
Trichomonas vaginalis CAMK family protein kinase 0.1601 1 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.1601 1 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0534 0.1718 0.0074
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.1071 0.589 1
Schistosoma mansoni serine/threonine protein kinase 0.0534 0.1718 0.0037
Loa Loa (eye worm) hypothetical protein 0.053 0.1687 0.1687

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 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
IC50 (binding) = 8 nM Inhibition of recombinant human hepatic KHKC ChEMBL. 22795331
IC50 (binding) = 360 nM Inhibition of ketokinase isoform C in human HepG2 cells assessed as levels of fructose-1-phosphate preincubated for 30 mins followed by substrate addition measured after 3 hrs by LC-MS analysis ChEMBL. 24900346
Inhibition (binding) = 25 % Inhibition of ABL1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of ALK4 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of AKT1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of AMPK A1/B1/G1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of AURKA at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CAMK1D at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CAMK2A at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CDK1/cyclin B at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CHEK1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CHEK2 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of CSNK1D at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of DAPK3 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of EGFR at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of EPHB1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of GSK3B at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of INSR at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of IRAK4 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of JAK2 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of MAPK13 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of MST4 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of NEK2 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of NTRK1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PAK3 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PDGFRB at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PIM2 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PLK3 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PRKACA at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of PRKCQ at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of ROCK1 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of RPS6KA3 at 10 uM by FRET assay ChEMBL. 22795331
Inhibition (binding) = 25 % Inhibition of SRC at 10 uM by FRET assay ChEMBL. 22795331

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

2 literature references were collected for this gene.

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