Detailed information for compound 227658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.456 | Formula: C22H24F6N6O
  • H donors: 2 H acceptors: 4 LogP: 4.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1CCCN1c1nc(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2c(n1)n(cn2)C(C)C
  • InChi: 1S/C22H24F6N6O/c1-12(2)34-11-30-17-18(31-20(32-19(17)34)33-5-3-4-16(33)10-35)29-9-13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h6-8,11-12,16,35H,3-5,9-10H2,1-2H3,(H,29,31,32)
  • InChiKey: ZMSXDRQYBLCVFN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.5642 0.5642
Loa Loa (eye worm) TTK protein kinase 0.0088 0.5642 0.5642
Echinococcus granulosus cyclin dependent kinase 0.0053 0.0084 0.0084
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0084 0.0084
Echinococcus multilocularis cyclin dependent kinase 5 0.0053 0.0084 0.0084
Brugia malayi cell division control protein 2 homolog 0.0053 0.0084 0.0084
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0115 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Trypanosoma brucei polo-like protein kinase 0.0115 1 1
Brugia malayi Protein kinase domain containing protein 0.0088 0.5642 0.5642
Echinococcus multilocularis cyclin dependent kinase 0.0053 0.0084 0.0084
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.0084 0.0084
Giardia lamblia Kinase, PLK 0.0115 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0053 0.0084 0.0084
Echinococcus granulosus cyclin dependent kinase 5 0.0053 0.0084 0.0084
Echinococcus granulosus cyclin dependent kinase 1 0.0053 0.0084 0.0084
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0053 0.0084 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.0751 0.0751
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0115 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.5642 0.5642
Onchocerca volvulus Serine\/threonine kinase homolog 0.0115 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0084 0.0084
Plasmodium vivax protein kinase Crk2 0.0053 0.0084 0.5
Schistosoma mansoni kinase 0.0059 0.0992 0.0992
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.5642 0.5642
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0084 0.0084
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0115 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0053 0.0084 0.0084
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0084 0.0084
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0084 0.0084
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0115 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.0084 0.0084
Giardia lamblia Kinase, TTK 0.0088 0.5642 0.5642
Entamoeba histolytica serine/threonine protein kinase, putative 0.0115 1 1
Plasmodium falciparum protein kinase 5 0.0053 0.0084 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.5642 0.5642
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0084 0.0084
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0053 0.0084 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.0751 0.0751
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0115 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.0084 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0084 0.0084
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0084 0.0084
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.0084 0.0084
Brugia malayi Protein kinase domain containing protein 0.0053 0.0084 0.0084
Schistosoma mansoni serine/threonine protein kinase 0.0115 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.5642 0.5642

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 uM Inhibitory activity against Cyclin-dependent kinase 5; ND means Not determined ChEMBL. 11063606
IC50 (binding) = 1 uM Inhibition of cyclin-dependent kinase 1 ChEMBL. 11063606

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

1 literature reference was collected for this gene.

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