Detailed information for compound 1588555

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.235 | Formula: C18H13Cl2N5
  • H donors: 2 H acceptors: 3 LogP: 4.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(CNc2nccc(n2)c2ccc3c(c2)cn[nH]3)ccc1Cl
  • InChi: 1S/C18H13Cl2N5/c19-14-3-1-11(7-15(14)20)9-22-18-21-6-5-16(24-18)12-2-4-17-13(8-12)10-23-25-17/h1-8,10H,9H2,(H,23,25)(H,21,22,24)
  • InChiKey: MQJVDVMWBFSFHI-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 CDC-like kinase 2 Starlite/ChEMBL References
Homo sapiens dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A Starlite/ChEMBL References
Homo sapiens dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B Starlite/ChEMBL References
Homo sapiens CDC-like kinase 3 Starlite/ChEMBL References
Homo sapiens CDC-like kinase 4 Starlite/ChEMBL References
Homo sapiens CDC-like kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
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
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0622 1 1
Echinococcus granulosus hypothetical protein 0.029 0.1749 0.1749
Entamoeba histolytica protein kinase, putative 0.0219 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0219 0 0.5
Plasmodium vivax serine/threonine kinase-1, putative 0.0295 0.1871 0.5
Echinococcus granulosus dual specificity protein kinase clk2 0.0295 0.1871 0.1871
Plasmodium falciparum protein serine/threonine kinase-1 0.0295 0.1871 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0295 0.1871 1
Giardia lamblia Kinase, CMGC CLK 0.0295 0.1871 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0622 1 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0295 0.1871 0.1871
Schistosoma mansoni serine/threonine protein kinase 0.0295 0.1871 0.1871
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0295 0.1871 1
Echinococcus multilocularis 0.029 0.1749 0.1749
Brugia malayi Protein kinase domain containing protein 0.0295 0.1871 0.1871
Schistosoma mansoni serine/threonine protein kinase 0.0295 0.1871 0.1871
Trichomonas vaginalis CMGC family protein kinase 0.0295 0.1871 0.5
Leishmania major protein kinase, putative 0.0295 0.1871 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0622 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0295 0.1871 1
Entamoeba histolytica hypothetical protein 0.0219 0 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0295 0.1871 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0622 1 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0295 0.1871 0.1871
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0295 0.1871 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0295 0.1871 0.5
Leishmania major protein kinase, putative 0.0295 0.1871 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0295 0.1871 1
Loa Loa (eye worm) hypothetical protein 0.029 0.1749 0.1749
Entamoeba histolytica protein kinase, putative 0.0219 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.00677 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
Activity (binding) < 10 % Competitive binding affinity to PRKCH (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to PIP5K2C (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to MYLK4 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to KIT (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to HIPK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to FLT3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to ERK8 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to DYRK1B (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CSNK1G2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CSNK1D (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CIT (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to BIKE (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to PRKCE (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to DYRK1A (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CLK4 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CLK2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 10 % Competitive binding affinity to CLK1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to ROCK1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to RIOK2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to RIOK1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to IRAK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to IKKalpha (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to IGF1 receptor (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to HUNK (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to HIPK4 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to GSK3beta (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to ERK5 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to DYRK2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to DDR2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to CSNK1A1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to CLK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to BMPR2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to SRPK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to RIOK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to PIP5K2B (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to PIP5K1A (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
Activity (binding) < 30 % Competitive binding affinity to MAP3K1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control ChEMBL. 23642479
IC50 (binding) = 30 nM Inhibition of CLK4 (unknown origin) ChEMBL. 23642479
IC50 (binding) = 30 nM Inhibition of CLK4 (unknown origin) by bioluminescence assay ChEMBL. 23642479
IC50 (binding) = 41 nM Inhibition of CLK1 (unknown origin) ChEMBL. 23642479
IC50 (binding) = 125 nM Inhibition of DYRK1B (unknown origin) ChEMBL. 23642479
IC50 (binding) = 129 nM Inhibition of DYRK1A (unknown origin) ChEMBL. 23642479
IC50 (binding) = 190 nM Inhibition of CLK2 (unknown origin) ChEMBL. 23642479
IC50 (binding) = 330 nM Inhibition of DYRK1A (unknown origin) by bioluminescence assay ChEMBL. 23642479
IC50 (binding) = 2934 nM Inhibition of CLK3 (unknown origin) ChEMBL. 23642479

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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