Detailed information for compound 946969

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.425 | Formula: C21H22N4O2
  • H donors: 3 H acceptors: 2 LogP: 2.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
  • InChi: 1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
  • InChiKey: GMZCYCKIXQZORP-UHFFFAOYSA-N  

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 fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens maternal embryonic leucine zipper kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis maternal embryonic leucine zipper kinase Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Schistosoma japonicum gsx family homeobox protein; serine/threonine kinase Get druggable targets OG5_133787 All targets in OG5_133787
Schistosoma mansoni serine/threonine kinase Get druggable targets OG5_133787 All targets in OG5_133787
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_133787 All targets in OG5_133787
Echinococcus granulosus maternal embryonic leucine zipper kinase Get druggable targets OG5_133787 All targets in OG5_133787
Schistosoma japonicum ko:K08799 maternal embryonic leucine zipper kinase, putative Get druggable targets OG5_133787 All targets in OG5_133787

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
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0099 0.6212 1
Schistosoma mansoni hypothetical protein 0.0049 0.2338 0.2338
Loa Loa (eye worm) hypothetical protein 0.0049 0.2338 0.2338
Echinococcus granulosus calcium activated potassium channel 0.0049 0.2367 0.381
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2367 0.2367
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0132 0.0132
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2367 0.2367
Schistosoma mansoni serine/threonine kinase 0.0148 1 1
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0049 0.2367 0.381
Echinococcus granulosus twitchin 0.0019 0.0029 0.0046
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0148 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0132 0.0132
Schistosoma mansoni hypothetical protein 0.0049 0.2338 0.2338
Trichomonas vaginalis CAMK family protein kinase 0.0148 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2367 0.2367
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0049 0.2367 0.381
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0049 0.2367 0.381
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0099 0.6212 1
Echinococcus multilocularis hypothetical protein 0.0049 0.2338 0.3764
Brugia malayi Kinase associated domain 1 family protein 0.0049 0.2338 0.2338
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0049 0.2367 0.381
Echinococcus multilocularis calcium activated potassium channel 0.0049 0.2367 0.381
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2367 0.2367
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.2367 0.2367

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37 nM Inhibition of MELK (unknown origin) ChEMBL. 25589926
IC50 (binding) = 0.037 uM Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis ChEMBL. 25589925
IC50 (binding) = 18 uM Inhibition of Flt3 (unknown origin) by Millipore kinase analysis ChEMBL. 25589925
IC50 (binding) = 23 uM Inhibition of MELK kinase (unknown origin) using KKLNRTLSFAEPG/gamma[33P]ATP by Millipore kinase/scintillation counting analysis ChEMBL. 25589925
IC50 (binding) = 760 uM Inhibition of Mnk2 (unknown origin) by Millipore kinase analysis ChEMBL. 25589925
IC50 (binding) = 810 uM Inhibition of CAMK2delta (unknown origin) by Millipore kinase analysis ChEMBL. 25589925
IC50 (binding) = 1000 uM Inhibition of MLCK (unknown origin) by Millipore kinase analysis ChEMBL. 25589925
IC50 (binding) = 1000 uM Inhibition of CAMK2gamma (unknown origin) by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = -12 % Inhibition of AMPKalpha2 (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 5 % Inhibition of AMPKalpha1 (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 54 % Inhibition of MLCK (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 55 % Inhibition of CAMK2gamma (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 59 % Inhibition of Mnk2 (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 60 % Inhibition of CAMK2delta (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 90 % Inhibition of Flt3 (unknown origin) at 1 uM by Millipore kinase analysis ChEMBL. 25589925
Inhibition (binding) = 97 % Inhibition of MELK kinase (unknown origin) using KKLNRTLSFAEPG/gamma[33P]ATP at 1 uM by Millipore kinase/scintillation counting analysis ChEMBL. 25589925

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

2 literature references were collected for this gene.

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