Detailed information for compound 61782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.432 | Formula: C22H20N6O4
  • H donors: 2 H acceptors: 4 LogP: 3.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1oc(c(c1n2c1ccccc1)OC(C)C)C(=O)Nc1n[nH]nn1
  • InChi: 1S/C22H20N6O4/c1-12(2)31-19-17-18(32-20(19)21(29)23-22-24-26-27-25-22)15-11-14(30-3)9-10-16(15)28(17)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,23,24,25,26,27,29)
  • InChiKey: DKEAZWZWBWVRHL-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
Plasmodium vivax histone deacetylase 2, putative 0.011 0.1356 0.2063
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0599 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0304 0.4788 1
Trypanosoma brucei histone deacetylase, putative 0.011 0.1356 0.2063
Toxoplasma gondii hypothetical protein 0.0599 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.087 0.087
Echinococcus granulosus histone deacetylase 7 0.011 0.1356 0.1241
Echinococcus granulosus histone deacetylase 3 0.0216 0.3226 0.6013
Schistosoma mansoni voltage-gated potassium channel 0.0304 0.4788 1
Echinococcus multilocularis histone deacetylase 3 0.0216 0.3226 0.6013
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0216 0.3226 0.5
Echinococcus multilocularis histone deacetylase 6 0.0116 0.1463 0.1513
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0304 0.4788 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0216 0.3226 1
Brugia malayi Histone deacetylase family protein 0.011 0.1356 0.1241
Trypanosoma cruzi histone deacetylase 1, putative 0.0216 0.3226 1
Toxoplasma gondii histone deacetylase HDAC2 0.0216 0.3226 0.2581
Loa Loa (eye worm) histone deacetylase 0.011 0.1356 0.1356
Loa Loa (eye worm) histone deacetylase 7A 0.011 0.1356 0.1356
Brugia malayi histone deacetylase 1 (HD1) 0.0216 0.3226 0.6013
Loa Loa (eye worm) hypothetical protein 0.0599 1 1
Brugia malayi histone deacetylase 3 (HD3) 0.0216 0.3226 0.6013
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0216 0.3226 0.5
Leishmania major histone deacetylase, putative 0.0216 0.3226 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0083 0.087 0.5
Echinococcus multilocularis histone deacetylase 1 0.0216 0.3226 0.6013
Schistosoma mansoni histone deacetylase 4 5 0.011 0.1356 0.1241
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0304 0.4788 1
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0304 0.4788 1
Echinococcus granulosus histone deacetylase 1 0.0216 0.3226 0.6013
Echinococcus granulosus histone deacetylase 6 0.011 0.1356 0.1241
Echinococcus multilocularis histone deacetylase 6 0.011 0.1356 0.1241
Brugia malayi Histone deacetylase 1 0.0216 0.3226 0.6013
Loa Loa (eye worm) histone deacetylase 11 0.0083 0.087 0.087
Echinococcus multilocularis histone deacetylase 7 0.011 0.1356 0.1241
Toxoplasma gondii histone deacetylase HDAC1 0.011 0.1356 0.0533
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0304 0.4788 1
Entamoeba histolytica histone deacetylase, putative 0.0216 0.3226 0.5
Echinococcus granulosus histone deacetylase 6 0.011 0.1356 0.1241
Echinococcus multilocularis histone deacetylase 0.011 0.1356 0.1241
Trypanosoma brucei histone deacetylase 1 0.0216 0.3226 1
Trypanosoma cruzi histone deacetylase, putative 0.011 0.1356 0.2063
Plasmodium vivax histone deacetylase, putative 0.011 0.1356 0.2063
Brugia malayi Histone deacetylase family protein 0.011 0.1356 0.1241
Schistosoma mansoni histone deacetylase hda2 0.0116 0.1463 0.1513
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0216 0.3226 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.3226 0.3226
Loa Loa (eye worm) hypothetical protein 0.0304 0.4788 0.4788
Echinococcus granulosus histone deacetylase 6 0.0116 0.1463 0.1513
Schistosoma mansoni histone deacetylase 4 5 0.011 0.1356 0.1241
Leishmania major histone deacetylase, putative 0.0216 0.3226 1
Loa Loa (eye worm) hypothetical protein 0.0599 1 1
Trypanosoma brucei histone deacetylase 4 0.011 0.1356 0.2063
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0216 0.3226 0.3226
Plasmodium falciparum histone deacetylase 1 0.0216 0.3226 1
Loa Loa (eye worm) histone deacetylase 3 0.0216 0.3226 0.3226
Schistosoma mansoni histone deacetylase 0.0216 0.3226 0.6013
Trypanosoma brucei histone deacetylase 3 0.011 0.1356 0.2063
Echinococcus multilocularis histone deacetylase 6 0.011 0.1356 0.1241
Schistosoma mansoni histone deacetylase 0.0216 0.3226 0.6013
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Echinococcus granulosus histone deacetylase 0.011 0.1356 0.1241
Trypanosoma cruzi histone deacetylase, putative 0.011 0.1356 0.2063
Toxoplasma gondii histone deacetylase HDAC3 0.0216 0.3226 0.2581
Giardia lamblia Histone deacetylase 0.0216 0.3226 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0216 0.3226 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0291 0.4553 0.94
Plasmodium vivax histone deacetylase 1, putative 0.0216 0.3226 1
Trypanosoma cruzi histone deacetylase, putative 0.011 0.1356 0.2063

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.8 uM In vitro Schultz-Dale Test against isolated guinea pig lung strips repeatedly challenged with antigen in the presence of an antihistamine (H1) at a concentration 30 uM. ChEMBL. 6150113

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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