Detailed information for compound 1918093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.433 | Formula: C22H20N6O2
  • H donors: 0 H acceptors: 4 LogP: 2.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccnc2c1nc(n2c1ccccc1)CCn1c2ncccc2n(c1=O)C
  • InChi: 1S/C22H20N6O2/c1-26-16-9-6-12-23-20(16)27(22(26)29)14-11-18-25-19-17(30-2)10-13-24-21(19)28(18)15-7-4-3-5-8-15/h3-10,12-13H,11,14H2,1-2H3
  • InChiKey: GAXQYLLEWWRTTN-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
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
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0148 0.3998 1
Loa Loa (eye worm) hypothetical protein 0.028 0.9614 1
Plasmodium falciparum proteasome subunit beta type-5 0.0148 0.3998 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0148 0.3998 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0148 0.3998 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0148 0.3998 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0148 0.3998 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0148 0.3998 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.8613 0.8959
Brugia malayi Proteasome A-type and B-type family protein 0.026 0.8764 0.794
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0148 0.3998 0.4159
Echinococcus multilocularis proteasome subunit beta type 7 0.026 0.8764 0.794
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0148 0.3998 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0148 0.3998 1
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.026 0.8764 1
Leishmania major proteasome beta 5 subunit, putative 0.0148 0.3998 1
Mycobacterium ulcerans proteasome PrcB 0.0148 0.3998 0.5
Echinococcus granulosus proteasome subunit beta type 7 0.026 0.8764 0.794
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0148 0.3998 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0148 0.3998 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 20 % Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as enzyme activity preincubated for 30 mins before substrate addition by LC-MS analysis ChEMBL. 24837154
CL (ADMET) = 130 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 24837154
IC50 (binding) = 28 nM Inhibition of human recombinant PDE10A expressed in Sf9 insect cell system assessed as inhibition of cAMP hydrolysis preincubated for 30 mins before substrate addition measured after 60 mins by HTRF assay ChEMBL. 24837154

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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