Detailed information for compound 1790927

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.509 | Formula: C26H25N5O2
  • H donors: 1 H acceptors: 3 LogP: 4.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1C2=C(CCCC2)Nc2c1c1nc(nn1cn2)c1ccccc1
  • InChi: 1S/C26H25N5O2/c1-32-20-13-12-17(14-21(20)33-2)22-18-10-6-7-11-19(18)28-25-23(22)26-29-24(30-31(26)15-27-25)16-8-4-3-5-9-16/h3-5,8-9,12-15,22,28H,6-7,10-11H2,1-2H3
  • InChiKey: OPXDOJPMHVVZEM-UHFFFAOYSA-N  


Substructure search Similarity search

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
Onchocerca volvulus 0.0051 0.0079 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0093 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.2116 0.984 1
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0093 1
Brugia malayi MAP kinase sur-1 0.0054 0.0093 0.0094
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0035 0.0002 0.0002
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.2116 0.984 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0093 0.0094
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0093 0.0094
Trypanosoma brucei protein kinase, putative 0.0054 0.0093 1
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0093 0.0094
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0093 1
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.1021 0.1038
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0093 1
Plasmodium vivax tyrosine kinase-like protein, putative 0.0034 0 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0035 0.0002 0.0002
Schistosoma mansoni protein kinase 0.0035 0.0002 0.0002
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0093 1
Leishmania major protein kinase, putative 0.0035 0.0002 0.0248
Schistosoma mansoni hypothetical protein 0.0051 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.2116 0.9838 0.9998
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0093 1
Schistosoma mansoni protein kinase 0.0035 0.0002 0.0002
Trypanosoma brucei protein kinase, putative 0.0035 0.0002 0.0248
Plasmodium falciparum protein kinase, putative 0.0035 0.0002 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0035 0.0002 0.0248
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0093 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0079 0.0081
Loa Loa (eye worm) hypothetical protein 0.025 0.1021 0.1038
Entamoeba histolytica protein kinase domain containing protein 0.0035 0.0002 1
Echinococcus multilocularis activin receptor type 0.0035 0.0002 0.0002
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0035 0.0002 0.0248
Echinococcus granulosus survival motor neuron protein 1 0.025 0.1021 0.1038
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0093 1
Schistosoma mansoni protein kinase 0.0035 0.0002 0.0002
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0093 0.0093
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0035 0.0002 0.0002
Plasmodium vivax protein kinase, putative 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2116 0.9838 0.9998
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0093 0.0094
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.2116 0.984 1
Brugia malayi hypothetical protein 0.025 0.1021 0.1038
Schistosoma mansoni survival motor neuron protein 0.0051 0.0079 0.0079
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0093 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0035 0.0002 0.0248
Echinococcus granulosus activin receptor type 0.0035 0.0002 0.0002
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0093 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0093 0.0094
Plasmodium vivax tyrosine kinase-like protein, putative 0.0034 0 0.5
Brugia malayi Protein kinase domain containing protein 0.2116 0.984 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0093 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0035 0.0002 0.0248
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0093 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0093 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 23.2 % Cytotoxicity against Homo sapiens (human) MDA-MB-468 cells assessed as growth inhibition at 10 uM after 48 hr by coulter counter analysis 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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