Detailed information for compound 1718211

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.467 | Formula: C25H20N6
  • H donors: 1 H acceptors: 5 LogP: 3.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ncccc1c1cccc(c1)c1nc(NCc2ccncc2)c2c(n1)cncc2
  • InChi: 1S/C25H20N6/c1-17-21(6-3-10-28-17)19-4-2-5-20(14-19)24-30-23-16-27-13-9-22(23)25(31-24)29-15-18-7-11-26-12-8-18/h2-14,16H,15H2,1H3,(H,29,30,31)
  • InChiKey: OFVWQEBJFHDRBR-UHFFFAOYSA-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

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 10A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1838 0.9314 1
Echinococcus multilocularis bromodomain containing 2 0.0207 0.0875 0.6732
Onchocerca volvulus 0.0092 0.0282 0.0282
Echinococcus granulosus ornithine aminotransferase 0.0261 0.1157 0.89
Trichomonas vaginalis bromodomain-containing protein, putative 0.0207 0.0875 0.0657
Echinococcus multilocularis Aminotransferase class III 0.0261 0.1157 0.89
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1838 0.9314 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0875 0.0875
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 0.13 1
Brugia malayi Bromodomain containing protein 0.0207 0.0875 0.0875
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0261 0.1157 0.5
Echinococcus granulosus Aminotransferase class III 0.0261 0.1157 0.89
Echinococcus granulosus bromodomain containing 2 0.0207 0.0875 0.6732
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0261 0.1157 1
Onchocerca volvulus 0.1971 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0261 0.1157 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0092 0.0282 0.0282
Brugia malayi hypothetical protein 0.0078 0.021 0.021
Plasmodium vivax ornithine aminotransferase, putative 0.0261 0.1157 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0128 0.0469 0.0208
Echinococcus multilocularis Bromodomain containing protein 0.0092 0.0282 0.2166
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1838 0.9314 1
Entamoeba histolytica bromodomain-containing protein 0.0092 0.0282 0.5
Giardia lamblia Kinase, putative 0.0092 0.0282 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0128 0.0469 0.0208
Echinococcus multilocularis ornithine aminotransferase 0.0261 0.1157 0.89
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.0398 0.0129
Trichomonas vaginalis bromodomain-containing protein, putative 0.0128 0.0469 0.0208
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0207 0.0875 0.7564
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0289 0.13 0.13
Echinococcus multilocularis ornithine aminotransferase 0.0261 0.1157 0.89
Entamoeba histolytica bromodomain-containing protein 0.0092 0.0282 0.5
Mycobacterium ulcerans hypothetical protein 0.1838 0.9314 1
Mycobacterium tuberculosis Probable aminotransferase 0.1838 0.9314 1
Plasmodium falciparum ornithine aminotransferase 0.0261 0.1157 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0207 0.0875 0.0657
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0261 0.1157 0.1157
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1838 0.9314 1
Loa Loa (eye worm) hypothetical protein 0.028 0.1253 0.1253
Loa Loa (eye worm) pax transcription factor protein 2 0.1971 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0128 0.0469 0.0208
Entamoeba histolytica bromodomain-containing protein 0.0092 0.0282 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 0.13 1
Brugia malayi Bromodomain containing protein 0.0207 0.0875 0.0875
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0261 0.1157 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.1131 0.1131
Trichomonas vaginalis bromodomain containing protein, putative 0.0128 0.0469 0.0208

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) < 1 uM Inhibition of PDE10A by fluorescence polarization assay ChEMBL. 22834877

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.