Detailed information for compound 1993299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.535 | Formula: C24H30N6
  • H donors: 0 H acceptors: 3 LogP: 3.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1CCCN(CC1)c1nccnc1C1CN(C1)c1ccc2c(n1)cccc2)C
  • InChi: 1S/C24H30N6/c1-18(2)28-12-5-13-29(15-14-28)24-23(25-10-11-26-24)20-16-30(17-20)22-9-8-19-6-3-4-7-21(19)27-22/h3-4,6-11,18,20H,5,12-17H2,1-2H3
  • InChiKey: JUPHTYSNBKUYFZ-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
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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 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
Echinococcus multilocularis thymidylate synthase 0.0221 0.7108 0.4522
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0088 0.1412 0.1521
Schistosoma mansoni cathepsin D (A01 family) 0.0067 0.0505 0.0171
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0167 0.4794 0.0137
Schistosoma mansoni cathepsin D (A01 family) 0.0067 0.0505 0.0171
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 0.5
Schistosoma mansoni dopamine-beta-monooxygenase 0.0089 0.1431 0.1549
Mycobacterium ulcerans thymidylate synthase 0.0221 0.7108 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.1412 0.1469
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0089 0.1431 0.1431
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0221 0.7108 1
Onchocerca volvulus 0.0077 0.0923 0.0793
Brugia malayi Trypsin family protein 0.0088 0.1412 0.1412
Onchocerca volvulus Matrilysin homolog 0.0101 0.1953 0.2325
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0167 0.4794 0.0137
Loa Loa (eye worm) hypothetical protein 0.028 0.9612 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.8606 0.8954
Brugia malayi thymidylate synthase 0.0221 0.7108 0.7108
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 1
Loa Loa (eye worm) thymidylate synthase 0.0221 0.7108 0.7395
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0101 0.1953 0.2325
Loa Loa (eye worm) matrixin family protein 0.011 0.2343 0.2438
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0221 0.7108 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.4794 0.4987
Loa Loa (eye worm) matrixin family protein 0.0101 0.1953 0.2031
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.2135 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0167 0.4794 0.4794
Loa Loa (eye worm) hypothetical protein 0.0089 0.1431 0.1489
Echinococcus granulosus thymidylate synthase 0.0221 0.7108 0.4522
Loa Loa (eye worm) hypothetical protein 0.0088 0.1412 0.1469
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0221 0.7108 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0167 0.4794 0.6554
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0088 0.1412 0.1521
Brugia malayi Hemopexin family protein 0.0065 0.039 0.039
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 0.5
Schistosoma mansoni peptidylglycine monooxygenase 0.0089 0.1431 0.1549
Brugia malayi hypothetical protein 0.0105 0.2135 0.2135
Brugia malayi Matrixin family protein 0.011 0.2343 0.2343
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0221 0.7108 0.5
Onchocerca volvulus 0.0088 0.1412 0.1521
Onchocerca volvulus 0.0221 0.7108 1
Mycobacterium tuberculosis Hypothetical protein 0.0105 0.2135 0.3003

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 655 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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