Detailed information for compound 1130936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.399 | Formula: C20H20N4O
  • H donors: 0 H acceptors: 3 LogP: 4.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(n1)n1c(CCc3ccccc3)nc(c1c(n2)C)C
  • InChi: 1S/C20H20N4O/c1-13-19-14(2)22-17(11-9-15-7-5-4-6-8-15)24(19)20-16(21-13)10-12-18(23-20)25-3/h4-8,10,12H,9,11H2,1-3H3
  • InChiKey: KPRLWRVEXAZMEW-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 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
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
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Loa Loa (eye worm) hypothetical protein 0.028 0.9668 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Mycobacterium ulcerans putative regulatory protein 0.0023 0.0259 0.0271
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0033 0.0591 0.0029
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0277 0.9563 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0033 0.0591 0.0029
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0054 0.1393 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0591 0.4245
Toxoplasma gondii hypothetical protein 0.0143 0.4627 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0143 0.4627 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0277 0.9563 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Mycobacterium ulcerans peptide deformylase 0.0143 0.4627 0.4838
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0023 0.0259 0.0271
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0033 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0033 0.0591 0.0612
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0591 0.4245
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Chlamydia trachomatis peptide deformylase 0.0143 0.4627 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0054 0.1393 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0591 0.4245
Trypanosoma brucei Polypeptide deformylase 1 0.0054 0.1393 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0143 0.4627 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0591 0.4245
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0591 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0054 0.1393 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0054 0.1393 1
Trypanosoma brucei Peptide deformylase 2 0.0054 0.1393 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0321 0.0332
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0033 0.0591 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0054 0.1393 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Plasmodium vivax peptide deformylase, putative 0.0143 0.4627 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0321 0.0321
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0033 0.0591 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0591 0.4245
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0032 0.0564 0.4049
Treponema pallidum polypeptide deformylase (def) 0.0143 0.4627 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.8806 0.9109
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0591 1
Plasmodium falciparum peptide deformylase 0.0143 0.4627 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0143 0.4627 0.4695
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Mycobacterium ulcerans putative regulatory protein 0.0023 0.0259 0.0271
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0591 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0591 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 116 nmol/L Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting ChEMBL. 20450197

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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