Detailed information for compound 921816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.446 | Formula: C23H21N5
  • H donors: 0 H acceptors: 3 LogP: 3.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn2c(c1)c1ccncc1cc2CCc1nc(cn1C)c1ccccc1
  • InChi: 1S/C23H21N5/c1-16-12-22-20-10-11-24-14-18(20)13-19(28(22)26-16)8-9-23-25-21(15-27(23)2)17-6-4-3-5-7-17/h3-7,10-15H,8-9H2,1-2H3
  • InChiKey: QFKBKBDWSBQPKB-UHFFFAOYSA-N  

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 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 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
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

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
Brugia malayi Nuclear hormone receptor-like 1 0.0236 0.679 0.679
Onchocerca volvulus Protein ultraspiracle homolog 0.0236 0.679 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0236 0.679 0.679
Schistosoma mansoni RAR-like nuclear receptor 0.0236 0.679 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0236 0.679 0.679
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.028 0.9448 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0236 0.679 1
Schistosoma mansoni nuclear hormone receptor 0.0236 0.679 1
Schistosoma mansoni thyroid hormone receptor 0.0236 0.679 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0236 0.679 0.679
Onchocerca volvulus Bile acid receptor homolog 0.0236 0.679 0.5
Brugia malayi steroid hormone receptor 0.0236 0.679 0.679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0236 0.679 0.7187
Loa Loa (eye worm) steroid hormone receptor 0.0236 0.679 0.7187
Echinococcus granulosus ecdysone induced protein 78C 0.0236 0.679 0.679
Onchocerca volvulus 0.0236 0.679 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0236 0.679 0.679
Schistosoma mansoni coup transcription factor 0.0236 0.679 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0236 0.679 0.679
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.679 0.679
Schistosoma mansoni retinoic acid receptor RXR 0.0236 0.679 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.679 0.679
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0236 0.679 0.679
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0236 0.679 0.679
Echinococcus multilocularis ecdysone induced protein 78C 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0236 0.679 0.679
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0236 0.679 0.679
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0236 0.679 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0236 0.679 0.7187
Echinococcus multilocularis thyroid hormone receptor alpha 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Brugia malayi ecdysteroid receptor 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Brugia malayi Steroid receptor seven-up type 2 0.0236 0.679 0.679
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0236 0.679 0.7187
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.679 0.679
Brugia malayi photoreceptor-specific nuclear receptor 0.0236 0.679 0.679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0236 0.679 0.7187
Schistosoma mansoni steroid hormone receptor ad4bp 0.0236 0.679 1
Brugia malayi nuclear receptor NHR-88 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.679 0.679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0236 0.679 0.7187
Echinococcus granulosus FTZ F1 alpha 0.0236 0.679 0.679
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0236 0.679 0.679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0236 0.679 0.7187
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0236 0.679 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0236 0.679 0.679
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0236 0.679 0.7187
Brugia malayi nuclear hormone receptor 0.0236 0.679 0.679
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0236 0.679 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0236 0.679 0.679
Schistosoma mansoni thyroid hormone receptor 0.0236 0.679 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0236 0.679 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0236 0.679 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.679 0.679
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0236 0.679 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0236 0.679 0.679
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187
Loa Loa (eye worm) hypothetical protein 0.0256 0.8018 0.8486
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0236 0.679 0.679
Loa Loa (eye worm) hypothetical protein 0.0236 0.679 0.7187

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM Inhibition of human PDE10A (amino acids 14 to 779) using [3H]-labelled cyclic nucleotide as substrate after 1 hr b beta counting ChEMBL. 25016376
Inhibition (binding) = 12 % Inhibition of PDE9A (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 17 % Inhibition of PDE2A (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 24 % Inhibition of PDE1C (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 37 % Inhibition of PDE8A (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 37 % Inhibition of PDE11A (unknown origin) at 2 uM ChEMBL. 25016376
Inhibition (binding) = 49 % Inhibition of PDE3A (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 53 % Inhibition of PDE7B (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 59 % Inhibition of PDE5A (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 68 % Inhibition of PDE4D (unknown origin) at 10 uM ChEMBL. 25016376
Inhibition (binding) = 102 % Inhibition of PDE10A (unknown origin) at 10 uM ChEMBL. 25016376

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.

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