Detailed information for compound 1989887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.42 | Formula: C22H19N5
  • H donors: 0 H acceptors: 4 LogP: 3.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ncccc1c1nccnc1C1CN(C1)c1ccc2c(n1)cccc2
  • InChi: 1S/C22H19N5/c1-15-18(6-4-10-23-15)22-21(24-11-12-25-22)17-13-27(14-17)20-9-8-16-5-2-3-7-19(16)26-20/h2-12,17H,13-14H2,1H3
  • InChiKey: VVEZUWRDOPUAKM-UHFFFAOYSA-N  


Substructure search Similarity search

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 phosphodiesterase 10A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 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
Loa Loa (eye worm) hypothetical protein 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
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
Onchocerca volvulus 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.8721 0.9043
Mycobacterium tuberculosis Carboxylesterase LipT 0.0035 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.6709 1
Echinococcus multilocularis acetylcholinesterase 0.0205 0.6709 0.6709
Echinococcus multilocularis acetylcholinesterase 0.0205 0.6709 0.6709
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Brugia malayi Carboxylesterase family protein 0.0205 0.6709 0.6709
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0205 0.6709 0.6957
Echinococcus granulosus carboxylesterase 5A 0.0205 0.6709 0.6709
Mycobacterium ulcerans carboxylesterase, LipT 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.9644 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.6709 0.6957
Echinococcus granulosus acetylcholinesterase 0.0205 0.6709 0.6709
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.6709 0.6957
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0205 0.6709 0.6709
Loa Loa (eye worm) acetylcholinesterase 1 0.0205 0.6709 0.6957
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0035 0 0.5
Brugia malayi Carboxylesterase family protein 0.0205 0.6709 0.6709
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0205 0.6709 0.6709

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00648 nM BindingDB_Patents: IMAP TR-FRET assay. Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.). 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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