Detailed information for compound 1982096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.39 | Formula: C16H17N3O2S
  • H donors: 2 H acceptors: 3 LogP: 0.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNc1nc2cc(ccc2c2c1ccs2)C(=O)O)C
  • InChi: 1S/C16H17N3O2S/c1-19(2)7-6-17-15-12-5-8-22-14(12)11-4-3-10(16(20)21)9-13(11)18-15/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)(H,20,21)
  • InChiKey: HRGFNYSPNMADHN-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 casein kinase 2, alpha 1 polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium knowlesi casein kinase 2, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania major casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania braziliensis casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma brucei gambiense casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Babesia bovis casein kinase II, alpha chain (CK II) Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma brucei Casein kinase II Get druggable targets OG5_126901 All targets in OG5_126901
Candida albicans Casein kinase II alpha' subunit Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus multilocularis casein kinase ii subunit alpha Get druggable targets OG5_126901 All targets in OG5_126901
Neospora caninum hypothetical protein Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Trypanosoma congolense casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Candida albicans Casein kinase II alpha' subunit Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Loa Loa (eye worm) CMGC/CK2 protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Giardia lamblia Kinase, CMGC CK2 Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium vivax unspecified product Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium berghei casein kinase 2, alpha subunit Get druggable targets OG5_126901 All targets in OG5_126901
Schistosoma japonicum ko:K03097 casein kinase 2, alpha polypeptide, putative Get druggable targets OG5_126901 All targets in OG5_126901
Toxoplasma gondii CMGC kinase, CK2 family Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Echinococcus granulosus casein kinase ii subunit alpha Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania infantum casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania mexicana casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium yoelii Protein kinase domain Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium vivax casein kinase 2, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Theileria parva casein kinase II, alpha chain Get druggable targets OG5_126901 All targets in OG5_126901
Schistosoma mansoni protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126901 All targets in OG5_126901
Plasmodium falciparum casein kinase 2, alpha subunit Get druggable targets OG5_126901 All targets in OG5_126901
Cryptosporidium parvum casein kinase II, alpha subunit, putative Get druggable targets OG5_126901 All targets in OG5_126901
Leishmania donovani casein kinase II, putative Get druggable targets OG5_126901 All targets in OG5_126901
Brugia malayi Casein kinase II, alpha chain Get druggable targets OG5_126901 All targets in OG5_126901
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126901 All targets in OG5_126901
Cryptosporidium hominis protein kinase domain Get druggable targets OG5_126901 All targets in OG5_126901
Entamoeba histolytica casein kinase, putative Get druggable targets OG5_126901 All targets in OG5_126901
Candida albicans likely protein kinase similar to S. cerevisiae CKA1 (YIL035C) alpha subunit of protein kinase 2, aka casein kinase II Get druggable targets OG5_126901 All targets in OG5_126901
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi casein kinase II, alpha chain, putative casein kinase 2, alpha 1 polypeptide 391 aa 316 aa 51.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0374 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Trypanosoma brucei Casein kinase II 0.0081 0 0.5
Brugia malayi Carboxylesterase family protein 0.0374 1 1
Echinococcus granulosus carboxylesterase 5A 0.0374 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0374 1 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0081 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0374 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0374 1 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0374 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0374 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0374 1 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0081 0 0.5
Entamoeba histolytica casein kinase, putative 0.0081 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0374 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0081 0 0.5
Trypanosoma cruzi casein kinase II, putative 0.0081 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0374 1 1
Giardia lamblia Kinase, CMGC CK2 0.0081 0 0.5
Leishmania major casein kinase II, putative 0.0081 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0081 0 0.5
Plasmodium vivax unspecified product 0.0081 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 102 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 102 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 270 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 270 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 277 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 277 nM BindingDB_Patents: In Vitro Cell-Free Assay. Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min. ChEMBL. No reference
IC50 (binding) = 50000 nM BindingDB_Patents: Modulation of Endogenous Assay. The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM ß-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate). ChEMBL. No reference
IC50 (binding) = 50000 nM BindingDB_Patents: Modulation of Endogenous Assay. The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM ß-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate). ChEMBL. No reference

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

No literature references available for this target.

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