Detailed information for compound 1997238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.529 | Formula: C25H28N6O2
  • H donors: 2 H acceptors: 5 LogP: 3.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(ccc1OCC1CCC1)c1ccnc(n1)Nc1cnn(c1)[C@@H]1CC[C@@H](CC1)O
  • InChi: 1S/C25H28N6O2/c26-13-19-12-18(4-9-24(19)33-16-17-2-1-3-17)23-10-11-27-25(30-23)29-20-14-28-31(15-20)21-5-7-22(32)8-6-21/h4,9-12,14-15,17,21-22,32H,1-3,5-8,16H2,(H,27,29,30)/t21-,22+
  • InChiKey: XSPWFBVBJPGXNR-SZPZYZBQSA-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 inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase epsilon Starlite/ChEMBL No references
Homo sapiens TANK-binding kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_132247 All targets in OG5_132247
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132247 All targets in OG5_132247
Loa Loa (eye worm) IKK protein kinase Get druggable targets OG5_132247 All targets in OG5_132247
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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.4768 1 0.5
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0034 0.0008 0.0008
Mycobacterium tuberculosis Hypothetical protein 0.7025 0.4749 0.4749
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.4768 1 1
Brugia malayi hypothetical protein 0.7025 0.4749 0.433
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.4768 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.7025 0.4749 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0153 0.0088 0.0081
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.4768 1 0.5
Echinococcus multilocularis thymidylate synthase 1.4768 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 1.4768 1 0.5
Loa Loa (eye worm) thymidylate synthase 1.4768 1 1
Onchocerca volvulus 0.1112 0.0739 0.0736
Onchocerca volvulus 0.0034 0.0008 0.0005
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.4768 1 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0153 0.0088 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0153 0.0088 0.0081
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.4768 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.4768 1 1
Onchocerca volvulus 1.4768 1 1
Mycobacterium ulcerans thymidylate synthase 1.4768 1 1
Echinococcus granulosus thymidylate synthase 1.4768 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.4768 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM BindingDB_Patents: Flashplate Assay. The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer). ChEMBL. No reference
IC50 (binding) = 11 nM BindingDB_Patents: Flashplate Assay. The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer). ChEMBL. No reference
IC50 (binding) = 39 nM BindingDB_Patents: Flashplate Assay. 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 μM ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 μl of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer). 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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