Detailed information for compound 1959653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.786 | Formula: C36H44N8O3
  • H donors: 3 H acceptors: 5 LogP: 5.53 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Nc1ncc2c(n1)c1n(C)nc(c1CCC2)C(=O)Nc1c(CC)cccc1CC)C(=O)NC1CCN(CC1)C
  • InChi: 1S/C36H44N8O3/c1-6-22-10-8-11-23(7-2)30(22)40-35(46)32-27-13-9-12-25-21-37-36(41-31(25)33(27)44(4)42-32)39-28-15-14-24(20-29(28)47-5)34(45)38-26-16-18-43(3)19-17-26/h8,10-11,14-15,20-21,26H,6-7,9,12-13,16-19H2,1-5H3,(H,38,45)(H,40,46)(H,37,39,41)
  • InChiKey: GHVVVLWBGOTOBA-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 TTK protein kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family 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
Onchocerca volvulus Dual specificity protein kinase TTK homolog 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 japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative 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
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Candida albicans protein threonine/tyrosine 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
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
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0001 0 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0083 0.9531 0.9531
Mycobacterium ulcerans Ser/Thr protein kinase 0.0001 0 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0083 0.9531 1
Mycobacterium ulcerans serine/threonine-protein kinase transcriptional regulatory protein PknK_3 0.0001 0 0.5
Mycobacterium ulcerans serine/threonine-protein kinase transcriptional regulatory protein PknK_2 0.0001 0 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0083 0.9531 1
Mycobacterium leprae PROBABLE TRANSMEMBRANE SERINE/THREONINE-PROTEIN KINASE L PKNL (PROTEIN KINASE L) (STPK L) 0.0001 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0087 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0083 0.9531 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0083 0.9531 0.9531
Trichomonas vaginalis CAMK family protein kinase 0.0087 1 1
Mycobacterium ulcerans serine/threonine-protein kinase a PknA 0.0001 0 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0083 0.9531 1
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0087 1 1
Plasmodium vivax RNA helicase-1, putative 0.0083 0.9531 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0001 0 0.5
Mycobacterium ulcerans serine/threonine-protein kinase PknG 0.0001 0 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0083 0.9531 0.9531
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0083 0.9531 0.9531
Brugia malayi eukaryotic initiation factor 4A 0.0083 0.9531 0.9531
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0087 1 1
Giardia lamblia Kinase, TTK 0.0087 1 1
Mycobacterium ulcerans transmembrane serine/threonine-protein kinase PknQ 0.0001 0 0.5
Mycobacterium ulcerans Ser/Thr protein kinase 0.0001 0 0.5
Loa Loa (eye worm) TTK protein kinase 0.0087 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0083 0.9531 0.9531
Mycobacterium ulcerans serine/threonine-protein kinase PknF_2 0.0001 0 0.5
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0087 1 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0087 1 1
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase A PknA (protein kinase A) (STPK A) 0.0001 0 0.5
Mycobacterium ulcerans anchored-membrane serine/threonine-protein kinase PknF 0.0001 0 0.5
Mycobacterium ulcerans Ser/Thr protein kinase 0.0001 0 0.5
Mycobacterium ulcerans membrane-anchored serine/threonine-protein kinase 0.0001 0 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0083 0.9531 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0083 0.9531 0.9531
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0083 0.9531 0.9531
Leishmania major eukaryotic initiation factor 4a, putative 0.0083 0.9531 1
Chlamydia trachomatis serine/threonine-protein kinase 0.0001 0 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0083 0.9531 0.9531
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0083 0.9531 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0083 0.9531 0.9531
Mycobacterium ulcerans Ser/Thr protein kinase 0.0001 0 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0083 0.9531 0.9531
Chlamydia trachomatis serine/threonine protein kinase 0.0001 0 0.5
Chlamydia trachomatis serine/threonine protein kinase 0.0001 0 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0083 0.9531 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0083 0.9531 0.9531
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0083 0.9531 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0083 0.9531 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.9531 0.9531

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 66 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

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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