Detailed information for compound 1823136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.377 | Formula: C19H18FN5O2
  • H donors: 0 H acceptors: 3 LogP: 0.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)[C@@H]1OCCN(C1)c1nc(cc(=O)n1C)c1ccncn1
  • InChi: 1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
  • InChiKey: NKUNFNVAHJNALA-QGZVFWFLSA-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 casein kinase 1, alpha 1 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
Trypanosoma congolense casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania major casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Cryptosporidium parvum casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum AFL091Wp, related Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense casein kinase I, isoform 2 Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania mexicana casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K02218 casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Cryptosporidium hominis casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum Casein kinase I isoform delta, putative Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium berghei casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi casein kinase 1, delta Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 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
Plasmodium yoelii casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, 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 casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum casein kinase 1 Get druggable targets OG5_126780 All targets in OG5_126780
Onchocerca volvulus Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Casein kinase I: DNA repair, meiosis Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K08959 casein kinase 1, delta, putative Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania infantum casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium vivax casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma mansoni protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase, delta isoform, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium knowlesi casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania donovani casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Casein kinase I: DNA repair, meiosis Get druggable targets OG5_126780 All targets in OG5_126780
Theileria parva glycogen synthase kinase, putative 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
Leishmania braziliensis casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi casein kinase, delta isoform, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Babesia bovis casein kinase I, putative Get druggable targets OG5_126780 All targets in OG5_126780
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CK1 Casein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Theileria parva casein kinase I, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma brucei casein kinase I, isoform 2 Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Protein kinase domain containing protein casein kinase 1, alpha 1 365 aa 307 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aminopeptidase N 0.0157 0.034 0.034
Loa Loa (eye worm) peptidase family M1 containing protein 0.0157 0.034 0.034
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.034 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0157 0.034 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0157 0.034 1
Onchocerca volvulus 0.0157 0.034 1
Echinococcus multilocularis aminopeptidase N 0.0157 0.034 0.034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Toxoplasma gondii aminopeptidase N protein 0.0157 0.034 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0157 0.034 1
Brugia malayi hypothetical protein 0.0157 0.034 0.0757
Trypanosoma brucei Aminopeptidase M1, putative 0.0157 0.034 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0157 0.034 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Trypanosoma cruzi aminopeptidase, putative 0.0157 0.034 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Brugia malayi Peptidase family M1 containing protein 0.0157 0.034 0.0757
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0157 0.034 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0157 0.034 1
Giardia lamblia Kinase, CMGC GSK 0.0059 0 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2959 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0157 0.034 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0157 0.034 1
Loa Loa (eye worm) aminopeptidase N 0.0157 0.034 0.034
Onchocerca volvulus 0.0157 0.034 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2959 1 1
Toxoplasma gondii aminopeptidase N, putative 0.0157 0.034 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Loa Loa (eye worm) TATA binding protein associated factor 0.0157 0.034 0.034
Trypanosoma brucei Aminopeptidase M1, putative 0.0157 0.034 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0157 0.034 0.034
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0157 0.034 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0157 0.034 1
Trypanosoma brucei aminopeptidase, putative 0.0157 0.034 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0157 0.034 0.034
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0157 0.034 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.034 0.034
Onchocerca volvulus 0.0157 0.034 1
Brugia malayi Peptidase family M1 containing protein 0.0157 0.034 0.0757
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0157 0.034 1
Trypanosoma cruzi aminopeptidase, putative 0.0157 0.034 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0157 0.034 0.034
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2959 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0157 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.0157 0.034 0.034
Toxoplasma gondii aminopeptidase n, putative 0.0157 0.034 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0157 0.034 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.034 1
Giardia lamblia Kinase, CMGC GSK 0.0059 0 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0157 0.034 0.034
Brugia malayi Peptidase family M1 containing protein 0.0157 0.034 0.0757
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.034 1
Brugia malayi hypothetical protein 0.136 0.4488 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.034 1
Entamoeba histolytica aminopeptidase, putative 0.0157 0.034 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0157 0.034 0.034
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0157 0.034 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0157 0.034 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0157 0.034 1
Brugia malayi TATA binding protein associated factor 0.0157 0.034 0.0757
Brugia malayi hypothetical protein 0.0157 0.034 0.0757

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 0.06 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 25655721
IC50 (binding) = 12 nM Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry ChEMBL. 24176395
IC50 (binding) = 12 nM Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide ChEMBL. 25655721
IC50 (binding) = 1.5 uM Inhibition of CK1 (unknown origin) ChEMBL. 24176395
IC50 (ADMET) = 29.4 uM Inhibition of recombinant human CYP1A2 ChEMBL. 24176395
IC50 (ADMET) = 29.4 uM Inhibition of recombinant human CYP1A2 ChEMBL. 25655721
IC50 (ADMET) = 39.7 uM Inhibition of recombinant human CYP2D6 ChEMBL. 24176395
IC50 (ADMET) = 39.7 uM Inhibition of recombinant human CYP2D6 ChEMBL. 25655721
IC50 (ADMET) > 50 uM Inhibition of recombinant human CYP3A4 ChEMBL. 24176395
IC50 (ADMET) > 50 uM Inhibition of recombinant human CYP3A4 ChEMBL. 25655721
Inhibition (functional) Inhibition of GSK-3beta in ICR mouse assessed as reduction of tau phosphorylation at Ser396 in prefrontal cortex at 30 mg/kg, po after 2 hrs ChEMBL. 24176395
Inhibition (functional) Inhibition of GSK-3beta in ICR mouse assessed as reduction of tau phosphorylation at Ser396 in prefrontal cortex at 30 to 100 mg/kg, po after 2 hrs ChEMBL. 24176395
permeability (ADMET) = 583 10'-7 cm/s Permeability of the compound across human Caco2 cells ChEMBL. 24176395

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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