Detailed information for compound 1770248

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.352 | Formula: C17H19N3O
  • H donors: 2 H acceptors: 2 LogP: 3.82 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC[C@H](CC1)Nc1nc2ccccc2n2c1ccc2
  • InChi: 1S/C17H19N3O/c21-13-9-7-12(8-10-13)18-17-16-6-3-11-20(16)15-5-2-1-4-14(15)19-17/h1-6,11-13,21H,7-10H2,(H,18,19)/t12-,13-
  • InChiKey: DONHVQVSPBVSCM-JOCQHMNTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Entamoeba histolytica histone deacetylase, putative 0.0879 0.1101 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0718 0.0831 0.5363
Schistosoma mansoni histone deacetylase 0.0879 0.1101 0.0616
Onchocerca volvulus Histone deacetylase 10 homolog 0.0533 0.0517 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0718 0.0831 0.5363
Loa Loa (eye worm) hypothetical protein 0.0879 0.1101 0.2865
Echinococcus granulosus Two pore potassium channel protein sup 9 0.2504 0.3845 0.3287
Schistosoma mansoni histone deacetylase hda2 0.0759 0.0899 0.0403
Loa Loa (eye worm) hypothetical protein 0.2504 0.3845 1
Schistosoma mansoni histone deacetylase 4 5 0.0718 0.0831 0.033
Leishmania major histone deacetylase, putative 0.0879 0.1101 1
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Trypanosoma brucei histone deacetylase 1 0.0879 0.1101 1
Plasmodium vivax histone deacetylase, putative 0.0718 0.0831 0.5363
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.2504 0.3845 0.3287
Trypanosoma brucei histone deacetylase 3 0.0718 0.0831 0.5363
Echinococcus multilocularis histone deacetylase 8 0.6151 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0808 0.0981 0.0164
Echinococcus multilocularis histone deacetylase 3 0.0879 0.1101 0.0295
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0879 0.1101 0.5
Loa Loa (eye worm) hypothetical protein 0.2504 0.3845 1
Loa Loa (eye worm) histone deacetylase 7A 0.0718 0.0831 0.2161
Giardia lamblia Histone deacetylase 0.0879 0.1101 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0879 0.1101 0.2865
Brugia malayi Histone deacetylase family protein 0.0718 0.0831 0.0941
Echinococcus granulosus histone deacetylase 6 0.0759 0.0899 0.0075
Plasmodium falciparum histone deacetylase 1 0.0879 0.1101 1
Plasmodium vivax histone deacetylase 1, putative 0.0879 0.1101 1
Toxoplasma gondii histone deacetylase HDAC3 0.0879 0.1101 1
Leishmania major histone deacetylase, putative 0.0879 0.1101 1
Trypanosoma cruzi histone deacetylase, putative 0.0718 0.0831 0.5363
Brugia malayi Histone deacetylase family protein 0.0718 0.0831 0.0941
Echinococcus granulosus histone deacetylase 3 0.0879 0.1101 0.0295
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.0005 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0718 0.0831 0.033
Loa Loa (eye worm) hypothetical protein 0.0533 0.0517 0.1346
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0879 0.1101 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0879 0.1101 1
Brugia malayi histone deacetylase 1 (HD1) 0.0879 0.1101 0.1755
Loa Loa (eye worm) histone deacetylase 11 0.0533 0.0517 0.1346
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0879 0.1101 0.5
Schistosoma mansoni twik family of potassium channels-related 0.2504 0.3845 0.3509
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0879 0.1101 0.1755
Trypanosoma cruzi histone deacetylase 1, putative 0.0879 0.1101 1
Schistosoma mansoni histone deacetylase 1 2 3 0.6151 1 1
Echinococcus multilocularis histone deacetylase 6 0.0759 0.0899 0.0075
Trypanosoma brucei histone deacetylase, putative 0.0718 0.0831 0.5363
Trypanosoma cruzi histone deacetylase 1, putative 0.0879 0.1101 1
Loa Loa (eye worm) histone deacetylase 0.0718 0.0831 0.2161
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.2504 0.3845 1
Trypanosoma cruzi histone deacetylase, putative 0.0718 0.0831 0.5363
Echinococcus multilocularis histone deacetylase 1 0.0879 0.1101 0.0295
Loa Loa (eye worm) hypothetical protein 0.2353 0.359 0.9338
Echinococcus granulosus histone deacetylase 1 0.0879 0.1101 0.0295
Brugia malayi Histone deacetylase 1 0.0879 0.1101 0.1755
Trypanosoma brucei histone deacetylase 4 0.0718 0.0831 0.5363
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0879 0.1101 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0718 0.0831 0.5363
Schistosoma mansoni histone deacetylase 0.0879 0.1101 0.0616
Loa Loa (eye worm) histone deacetylase 1 0.0879 0.1101 0.2865

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis ChEMBL. 23916259

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.