Detailed information for compound 1989424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.457 | Formula: C18H21N5OS
  • H donors: 2 H acceptors: 3 LogP: 1.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ncc2c(n1)c1c(cc2)c(cn1[C@@H]1CC[C@@H](CC1)N)C(=O)N
  • InChi: 1S/C18H21N5OS/c1-25-18-21-8-10-2-7-13-14(17(20)24)9-23(16(13)15(10)22-18)12-5-3-11(19)4-6-12/h2,7-9,11-12H,3-6,19H2,1H3,(H2,20,24)/t11-,12+
  • InChiKey: FRANNCVVJFQWOT-TXEJJXNPSA-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 TTK protein kinase Starlite/ChEMBL No references
Homo sapiens Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus granulosus dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0669 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0898 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0088 0.3059 0.3427
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0194 0.8927 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.0714 0.0799
Loa Loa (eye worm) TAR-binding protein 0.0073 0.2238 0.2506
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0669 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2238 0.2506
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0168 0.751 0.8412
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0898 1
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.3059 0.3427
Mycobacterium ulcerans esterase/lipase LipP 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0714 0.0799
Loa Loa (eye worm) acetyltransferase 0.0168 0.751 0.8412
Mycobacterium ulcerans hypothetical protein 0.0033 0 0.5
Loa Loa (eye worm) TTK protein kinase 0.0088 0.3059 0.3427
Echinococcus granulosus histone acetyltransferase KAT2B 0.0163 0.7247 0.8118
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0194 0.8927 1
Trypanosoma brucei hypothetical protein, conserved 0.0033 0 0.5
Brugia malayi TAR-binding protein 0.0073 0.2238 0.2506
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0898 1
Leishmania major hypothetical protein, conserved 0.0033 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.2238 0.2506
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2238 0.2506
Mycobacterium ulcerans lipase LipD 0.0033 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0088 0.3059 0.3427
Echinococcus multilocularis tar DNA binding protein 0.0073 0.2238 0.2506
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.3059 0.3427
Mycobacterium leprae conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.3059 1
Loa Loa (eye worm) RNA binding protein 0.0073 0.2238 0.2506
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0898 0.2937
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2238 0.2506
Giardia lamblia Kinase, TTK 0.0088 0.3059 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0898 0.2937
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0168 0.751 0.8412
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0194 0.8927 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.3059 0.3427
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.8927 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2238 0.2506
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2238 0.2506
Echinococcus granulosus tar DNA binding protein 0.0073 0.2238 0.2506
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0194 0.8927 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.0714 0.0799
Brugia malayi acetyltransferase, GNAT family protein 0.0168 0.751 0.8412
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.3059 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0898 0.1006
Brugia malayi Protein kinase domain containing protein 0.0194 0.8927 1
Mycobacterium leprae Probable lipase LipE 0.0033 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.2238 0.2506
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.8927 1
Mycobacterium ulcerans beta-lactamase 0.0033 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0033 0 0.5
Brugia malayi RNA binding protein 0.0073 0.2238 0.2506
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.8927 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.0714 0.0799

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 nM BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. ChEMBL. No reference
IC50 (binding) = 0.8 nM BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. ChEMBL. No reference
IC50 (binding) = 1 nM BindingDB_Patents: Kinase Inhibition Assay. The buffer for PIM-2 assay was composed of HEPES 50 mM, at pH 7.5, with 1 mM MgCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSAFull-length human PIM-2 was expressed and purified as described in Fedorov O, et al., PNAS 2007 104, 51, 20523-28.Assay Conditions (Final Concentrations)Enzyme concentration=1.5 nMAktide substrate (Chemical Abstract Service Registry Number 324029-01-8)=5 microMATP=4 microM33P-γ-ATP=1 nM. ChEMBL. No reference
IC50 (binding) = 855 nM BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity. Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. ChEMBL. No reference
IC50 (binding) = 855 nM BindingDB_Patents: Trans-Phosphorylation Assay. Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity. Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by beta -counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 18 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.After three washes as above over a couple of days, the resin is allowed to settle and two volumes (wrt the resin volume) of 150 mM sodium formate buffer are added. 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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