Detailed information for compound 1028587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.454 | Formula: C19H20N4S
  • H donors: 1 H acceptors: 1 LogP: 3.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c2c1ccc(c2)N1CC2CC1CN2)c1ccccc1
  • InChi: 1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
  • InChiKey: APSCWJDGECPZFG-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major mitochondrial DNA polymerase beta 0.0298 0.9508 1
Trypanosoma brucei DNA polymerase eta, putative 0.0078 0.1891 0.158
Giardia lamblia DINP protein human, muc B family 0.0059 0.1247 0.5
Leishmania major DNA polymerase kappa, putative 0.0059 0.1247 0.0681
Schistosoma mansoni DNA polymerase eta 0.0078 0.1891 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0079 0.1929 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.4085 0.4006
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0052 0.1023 0.0366
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0078 0.1891 0.1298
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0661 0.002
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0661 0.0221
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Echinococcus multilocularis dna polymerase kappa 0.0079 0.1929 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0059 0.1247 0.0681
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0059 0.1247 0.0622
Leishmania major DNA polymerase eta, putative 0.0078 0.1891 0.1407
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.9508 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Echinococcus granulosus dna polymerase eta 0.0078 0.1891 0.958
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0686 0.0249
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0298 0.9508 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.9508 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0681 0.0244
Mycobacterium ulcerans hypothetical protein 0.0157 0.4636 1
Onchocerca volvulus 0.0312 1 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0978 0.0377
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.1929 0.145
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.1929 0.145
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.4085 0.3883
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0661 0.002
Trypanosoma brucei DNA polymerase IV, putative 0.0072 0.1704 0.1374
Trypanosoma brucei DNA polymerase IV, putative 0.0079 0.1929 0.1622
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.1929 0.145
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0041 0.0643 0.7361
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.4636 1
Toxoplasma gondii hypothetical protein 0.0048 0.0874 1
Echinococcus granulosus dna polymerase kappa 0.0079 0.1929 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1891 0.1298
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0681 0.0244
Trypanosoma cruzi DNA polymerase kappa, putative 0.0079 0.1929 0.145
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Mycobacterium ulcerans hypothetical protein 0.0107 0.2919 0.3657
Echinococcus multilocularis dna polymerase eta 0.0078 0.1891 0.958
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0686 0.0249
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0661 0.002
Trypanosoma cruzi DNA polymerase eta, putative 0.0078 0.1891 0.1407
Brugia malayi ImpB/MucB/SamB family protein 0.0052 0.1023 0.0366
Trypanosoma brucei unspecified product 0.0072 0.1704 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Entamoeba histolytica deoxycytidyl transferase, putative 0.0052 0.1023 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0079 0.1929 0.1622
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.4085 0.3883
Trypanosoma brucei DNA polymerase kappa, putative 0.0079 0.1929 0.1622
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.1247 0.0869
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0686 0.0249
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0079 0.1929 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 710 nM BindingDB_Patents: Enzyme Assay. An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format. ChEMBL. No reference
IC50 (binding) = 710 nM BindingDB_Patents: Enzyme Assay. An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format. ChEMBL. No reference
IC50 (binding) = 0.71 uM Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis ChEMBL. 21767952

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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