Detailed information for compound 1959641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.521 | Formula: C23H28N8O
  • H donors: 2 H acceptors: 4 LogP: 2.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)c1n(C)nc(c1CCC2)C(=O)N
  • InChi: 1S/C23H28N8O/c1-29-10-12-31(13-11-29)17-8-6-16(7-9-17)26-23-25-14-15-4-3-5-18-20(22(24)32)28-30(2)21(18)19(15)27-23/h6-9,14H,3-5,10-13H2,1-2H3,(H2,24,32)(H,25,26,27)
  • InChiKey: ACMMEMWMPLSEFY-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 Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens TTK protein kinase Starlite/ChEMBL No references
Homo sapiens Pim-1 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
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) TTK protein kinase 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
Giardia lamblia Kinase, TTK 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 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
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus dual specificity serine:threonine tyrosine 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
Brugia malayi Protein kinase domain containing protein 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
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
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0194 0.6975 0.6975
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0212 0.7694 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.7694 0.7694
Loa Loa (eye worm) hypothetical protein 0.0015 0.0114 0.0114
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0194 0.6975 0.6975
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0088 0.2931 0.2931
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0.0114 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0057 0.1735 0.2255
Loa Loa (eye worm) hypothetical protein 0.0191 0.6894 0.6894
Mycobacterium leprae Possible regulatory protein 0.0015 0.0114 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0212 0.7694 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0212 0.7694 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0114 0.002
Leishmania major protein kinase, putative 0.0017 0.0178 0.0105
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0194 0.6975 0.9065
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0212 0.7694 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0015 0.0114 0.0148
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0212 0.7694 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.6975 0.6975
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.2931 0.381
Treponema pallidum ATP-dependent RNA helicase 0.0212 0.7694 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0212 0.7694 0.7694
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0017 0.0178 0.0105
Brugia malayi bHLH-PAS transcription factor 0.0042 0.1166 0.1166
Leishmania major protein kinase, putative 0.0017 0.0178 0.0105
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.2931 0.3716
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.6975 0.9065
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0212 0.7694 1
Onchocerca volvulus 0.0015 0.0114 0.0114
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0015 0.0114 0.0148
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0015 0.0114 0.0114
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.2931 0.381
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0114 0.002
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0212 0.7694 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0177 0.6324 0.6324
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0194 0.6975 0.9065
Brugia malayi Cytochrome P450 family protein 0.0014 0.0099 0.0099
Loa Loa (eye worm) pax transcription factor protein 2 0.0272 1 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0015 0.0114 0.0148
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0099 0.0099
Brugia malayi PAS domain containing protein 0.0057 0.1735 0.1735
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0212 0.7694 1
Onchocerca volvulus 0.0042 0.1166 0.1166
Brugia malayi hypothetical protein 0.0191 0.6894 0.6894
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0212 0.7694 1
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0099 0.0099
Onchocerca volvulus 0.0272 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0212 0.7694 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0212 0.7694 0.5
Mycobacterium ulcerans putative regulatory protein 0.0042 0.1166 1
Schistosoma mansoni single-minded 0.0057 0.1735 0.2255
Brugia malayi eukaryotic initiation factor 4A 0.0212 0.7694 0.7694
Brugia malayi hypoxia-induced factor 1 0.0177 0.6324 0.6324
Brugia malayi Cytochrome P450 family protein 0.0014 0.0099 0.0099
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0099 0.0099
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.6975 0.6975
Plasmodium falciparum eukaryotic initiation factor 4A 0.0212 0.7694 0.5
Plasmodium vivax RNA helicase-1, putative 0.0212 0.7694 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.2931 0.381
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0212 0.7694 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0017 0.0178 0.0105
Echinococcus multilocularis transfer RNA-Lys 0.0042 0.1166 0.1516
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0017 0.0178 0.0105
Echinococcus granulosus single minded 2 0.0042 0.1166 0.1516
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0017 0.0178 0.0105
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0212 0.7694 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0212 0.7694 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0212 0.7694 1
Brugia malayi Protein kinase domain containing protein 0.0088 0.2931 0.2931
Echinococcus granulosus aryl hydrocarbon receptor 0.0015 0.0114 0.0148
Leishmania major eukaryotic initiation factor 4a, putative 0.0212 0.7694 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0212 0.7694 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0212 0.7694 1
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.2931 0.3716
Loa Loa (eye worm) TTK protein kinase 0.0088 0.2931 0.2931
Brugia malayi Protein kinase domain containing protein 0.0194 0.6975 0.6975
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0114 0.002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1196 nM BindingDB_Patents: Kinase Assay. The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a 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 P-counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 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. ChEMBL. No reference
IC50 (binding) = 1196 nM BindingDB_Patents: Kinase Assay. The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a 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 P-counting.Reagents/Assay Conditionsi. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 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. ChEMBL. No reference
IC50 (binding) = 2454 nM BindingDB_Patents: Kinase Assay. The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a 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 (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8  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. ChEMBL. No reference
IC50 (binding) = 3599 nM BindingDB_Patents: Kinase Assay. The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a 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 (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 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. 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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