Detailed information for compound 1951796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.545 | Formula: C22H25N7OS
  • H donors: 1 H acceptors: 5 LogP: 2.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCN(C[C@@H](Cn1cc(nc1CCc1nn2c(n1)cccc2C)c1cccs1)O)C
  • InChi: 1S/C22H25N7OS/c1-16-5-3-7-22-25-20(26-29(16)22)8-9-21-24-18(19-6-4-12-31-19)15-28(21)14-17(30)13-27(2)11-10-23/h3-7,12,15,17,30H,8-9,11,13-14H2,1-2H3/t17-/m0/s1
  • InChiKey: HEUFEKXOFMKAEE-KRWDZBQOSA-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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 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
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Schistosoma mansoni peptidylglycine monooxygenase 0.0112 0.1291 0.4078
Mycobacterium ulcerans zinc metalloprotease 0.0087 0.0817 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0057 0.0245 0.0032
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0212 0.3166 0.617
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0087 0.0817 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.1291 0.0941
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Loa Loa (eye worm) hypothetical protein 0.0087 0.0817 0.0448
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0087 0.0817 0.0617
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0212 0.3166 0.617
Loa Loa (eye worm) hypothetical protein 0.0212 0.3166 0.2891
Loa Loa (eye worm) hypothetical protein 0.0087 0.0817 0.0448
Mycobacterium leprae probable zinc metalloprotease 0.0087 0.0817 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.4453 0.4229
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0087 0.0817 0.2582
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 0.4624 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Loa Loa (eye worm) hypothetical protein 0.0087 0.0817 0.0448
Toxoplasma gondii peptidase family M13 protein 0.0087 0.0817 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0574 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 0.4624 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0212 0.3166 0.3017
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0289 0.4624 0.4506
Loa Loa (eye worm) hypothetical protein 0.0256 0.4009 0.3768
Brugia malayi Peptidase family M13 containing protein 0.0087 0.0817 0.0617
Loa Loa (eye worm) hypothetical protein 0.0066 0.0416 0.003
Schistosoma mansoni dopamine-beta-monooxygenase 0.0112 0.1291 0.4078
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0212 0.3166 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0112 0.1291 0.1101

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.8 nM BindingDB_Patents: Inhibition Assay. A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate); a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter. 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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