Detailed information for compound 1657508

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.466 | Formula: C24H16FN3O3S
  • H donors: 0 H acceptors: 3 LogP: 4.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(F)ccc1c1ccc(cc1)CSc1nnc(o1)c1ccc2c(c1)OCCO2
  • InChi: 1S/C24H16FN3O3S/c25-19-6-7-20(18(11-19)13-26)16-3-1-15(2-4-16)14-32-24-28-27-23(31-24)17-5-8-21-22(12-17)30-10-9-29-21/h1-8,11-12H,9-10,14H2
  • InChiKey: WYYSOGMUPDEQEM-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 glycogen synthase kinase 3 alpha Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888

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
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0199 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0199 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0199 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0199 1 1
Schistosoma mansoni peroxidasin 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0199 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0117 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0161 0.5334 1
Schistosoma mansoni peroxidasin 0.0161 0.5334 0.5334
Brugia malayi Peroxidasin 0.0161 0.5334 0.5334
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0199 1 1
Onchocerca volvulus 0.0161 0.5334 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Trypanosoma brucei carbonic anhydrase-like protein 0.0199 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Giardia lamblia Kinase, CMGC GSK 0.0117 0 0.5
Brugia malayi Blistered cuticle protein 3 0.0161 0.5334 0.5334
Brugia malayi Animal haem peroxidase family protein 0.0161 0.5334 0.5334
Brugia malayi Animal haem peroxidase family protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) animal heme peroxidase 0.0161 0.5334 0.5334
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0117 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0199 1 1
Brugia malayi hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Echinococcus multilocularis carbonic anhydrase II 0.0199 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0161 0.5334 0.5334
Brugia malayi Animal haem peroxidase family protein 0.0161 0.5334 0.5334
Giardia lamblia Kinase, CMGC GSK 0.0117 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0161 0.5334 0.5334
Trichomonas vaginalis CMGC family protein kinase 0.0117 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0161 0.5334 1
Onchocerca volvulus Peroxidase homolog 0.0161 0.5334 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Brugia malayi Animal haem peroxidase family protein 0.0161 0.5334 0.5334
Entamoeba histolytica protein kinase domain containing protein 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Onchocerca volvulus Chorion peroxidase homolog 0.0161 0.5334 1
Onchocerca volvulus 0.0161 0.5334 1
Echinococcus granulosus peroxidasin 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Trichomonas vaginalis CMGC family protein kinase 0.0117 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0117 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0199 1 1
Onchocerca volvulus Peroxidasin homolog 0.0161 0.5334 1
Onchocerca volvulus Dual oxidase homolog 0.0161 0.5334 1
Loa Loa (eye worm) animal heme peroxidase 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334
Echinococcus granulosus carbonic anhydrase II 0.0199 1 1
Brugia malayi Animal haem peroxidase family protein 0.0161 0.5334 0.5334
Entamoeba histolytica protein kinase, putative 0.0117 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0161 0.5334 0.5334
Echinococcus multilocularis peroxidasin 0.0161 0.5334 0.5334
Onchocerca volvulus 0.0161 0.5334 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.5334 0.5334

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Inhibition of human recombinant GSK-3 alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 60 mins by LANCE method relative to control ChEMBL. 26496242
IC50 (binding) > 1000 nM Inhibition of human recombinant GSK-3 beta using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 90 mins by LANCE method relative to control ChEMBL. 26496242
IC50 (binding) = 0.002 uM Inhibition of human recombinant GSK3alpha ChEMBL. 22533818
IC50 (binding) = 0.185 uM Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins ChEMBL. 22533818
IC50 (binding) = 5 uM Inhibition of human recombinant AurKA by FRET assay ChEMBL. 22533818
IC50 (binding) > 100 uM Inhibition of human recombinant PKCalpha by FRET assay ChEMBL. 22533818
IC50 (binding) > 100 uM Inhibition of human recombinant CK1epsilon by FRET assay ChEMBL. 22533818
IC50 (binding) > 100 uM Inhibition of human recombinant CDK5/p35 by FRET assay ChEMBL. 22533818

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.

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