Detailed information for compound 1769101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.47 | Formula: C22H19N3O2S
  • H donors: 0 H acceptors: 3 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(n1)COc1ccc(cc1)N(C(=O)c1ccc2c(c1)scn2)C
  • InChi: 1S/C22H19N3O2S/c1-15-4-3-5-17(24-15)13-27-19-9-7-18(8-10-19)25(2)22(26)16-6-11-20-21(12-16)28-14-23-20/h3-12,14H,13H2,1-2H3
  • InChiKey: UGHSALYLYOIDLP-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
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
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

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
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.196 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1927 0.9806 0.9706
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0289 0.0191 0.5
Onchocerca volvulus 0.196 1 0.5
Loa Loa (eye worm) hypothetical protein 0.196 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1927 0.9806 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.196 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1927 0.9806 0.9706
Giardia lamblia Hypothetical protein 0.1157 0.5285 0.5
Giardia lamblia Hypothetical protein 0.1157 0.5285 0.5
Schistosoma mansoni 6-phosphofructokinase 0.196 1 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1157 0.5285 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.196 1 1
Mycobacterium ulcerans hypothetical protein 0.1157 0.5285 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1157 0.5285 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.196 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.196 1 1
Loa Loa (eye worm) hypothetical protein 0.028 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.1927 0.9806 0.9806
Loa Loa (eye worm) hypothetical protein 0.1124 0.5091 0.5091
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1927 0.9806 0.9706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1600 nM Inhibition of PDE10A (unknown origin) ChEMBL. 23978358
Inhibition (binding) = 90 % Inhibition of PDE10A (unknown origin) at 2 uM ChEMBL. 23978358

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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