Detailed information for compound 1027924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.443 | Formula: C18H20N4S
  • H donors: 1 H acceptors: 1 LogP: 3.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c2c1ccc(c2)N1CCNCC1)c1ccccc1
  • InChi: 1S/C18H20N4S/c1-23-18-16-8-7-15(21-11-9-19-10-12-21)13-17(16)22(20-18)14-5-3-2-4-6-14/h2-8,13,19H,9-12H2,1H3
  • InChiKey: FYQZFEWDWQJWRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
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
Onchocerca volvulus 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
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0545
Trichomonas vaginalis ribokinase, putative 0.0012 0.0063 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0208 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0208 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Leishmania major adenosine kinase, putative 0.0012 0.0063 0.3034
Echinococcus multilocularis adenosine kinase 0.0012 0.0063 0.0063
Entamoeba histolytica kinase, PfkB family 0.0012 0.0063 0.3034
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0134 1
Onchocerca volvulus 0.0312 0.382 1
Brugia malayi Ribokinase 0.0012 0.0063 0.0165
Leishmania major putative PfkB family sugar kinase 0.0012 0.0063 0.3034
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0545
Leishmania major tagatose-6-phosphate kinase-like protein 0.0012 0.0063 0.3034
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0208 1
Mycobacterium leprae Probable adenosine kinase adk 0.0012 0.0063 0.3034
Leishmania major adenosine kinase-like protein 0.0012 0.0063 0.3034
Brugia malayi Adenosine kinase-like 0.0012 0.0063 0.0165
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Trypanosoma cruzi adenosine kinase, putative 0.0012 0.0063 1
Leishmania major ribokinase, putative 0.0012 0.0063 0.3034
Leishmania major tagatose-6-phosphate kinase-like protein 0.0012 0.0063 0.3034
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0208 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0012 0.0063 0.3034
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0134 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0012 0.0063 1
Echinococcus granulosus adenosine kinase 0.0012 0.0063 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0012 0.0063 0.3034
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Leishmania major adenosine kinase-like protein 0.0012 0.0063 0.3034
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0134 1
Trichomonas vaginalis ribokinase, putative 0.0012 0.0063 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0063 0.0165
Trypanosoma brucei ribokinase, putative 0.0012 0.0063 1
Schistosoma mansoni adenosine kinase 0.0012 0.0063 1
Toxoplasma gondii kinase, pfkB family protein 0.0012 0.0063 1
Entamoeba histolytica ribokinase, putative 0.0012 0.0063 0.3034
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.035
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0063 1
Onchocerca volvulus Ribokinase homolog 0.0012 0.0063 0.0165
Loa Loa (eye worm) hypothetical protein 0.0312 0.382 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 1
Schistosoma mansoni ribokinase 0.0012 0.0063 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.035
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0134 0.6421
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0012 0.0063 1
Trypanosoma cruzi adenosine kinase, putative 0.0012 0.0063 1
Trypanosoma brucei ribokinase, putative 0.0012 0.0063 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.035
Trypanosoma cruzi adenosine kinase, putative 0.0012 0.0063 1
Echinococcus granulosus ribokinase 0.0012 0.0063 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0012 0.0063 0.3034
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0012 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.035
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0134 0.6421
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 1
Echinococcus multilocularis ribokinase 0.0012 0.0063 0.0063
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0208 1
Trypanosoma brucei adenosine kinase, putative 0.0012 0.0063 1
Trypanosoma cruzi ribokinase, putative 0.0012 0.0063 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0545
Loa Loa (eye worm) hypothetical protein 0.0012 0.0063 0.0165
Brugia malayi hypothetical protein 0.0312 0.382 1
Trypanosoma brucei adenosine kinase, putative 0.0012 0.0063 1
Onchocerca volvulus Putative pyridoxal kinase 0.0012 0.0063 0.0165
Mycobacterium tuberculosis Ribokinase RbsK 0.0012 0.0063 0.3034
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.035
Entamoeba histolytica fructokinase, putative 0.0012 0.0063 0.3034
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0012 0.0063 0.3034
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0208 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0545
Mycobacterium ulcerans fructokinase, PfkB 0.0012 0.0063 0.3034
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.0545
Giardia lamblia Ribokinase 0.0012 0.0063 0.5
Onchocerca volvulus 0.0024 0.0208 0.0545
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.0545
Mycobacterium tuberculosis Adenosine kinase 0.0012 0.0063 0.3034
Trichomonas vaginalis ribokinase, putative 0.0012 0.0063 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Toxoplasma gondii kinase, pfkB family protein 0.0012 0.0063 1
Schistosoma mansoni adenosine kinase 0.0012 0.0063 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0208 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 560 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) = 560 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) = 0.56 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.