Detailed information for compound 1752249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.527 | Formula: C22H31N7O2
  • H donors: 2 H acceptors: 4 LogP: 1.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CN(CCc2ccccc2)C[C@@H](O1)n1cnc2c1ncnc2NCCN(C)C
  • InChi: 1S/C22H31N7O2/c1-27(2)11-9-23-21-20-22(25-15-24-21)29(16-26-20)19-13-28(12-18(14-30)31-19)10-8-17-6-4-3-5-7-17/h3-7,15-16,18-19,30H,8-14H2,1-2H3,(H,23,24,25)/t18-,19+/m0/s1
  • InChiKey: WCWBSFPCGODGID-RBUKOAKNSA-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 TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0486 0.3781 0.3781
Echinococcus multilocularis serotonin transporter 0.0282 0.1696 0.1696
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0282 0.1696 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Giardia lamblia hypothetical protein 0.0117 0 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1095 1 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0233 0.1188 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Onchocerca volvulus 0.0282 0.1696 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0282 0.1696 0.1696
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0486 0.3781 0.3781
Loa Loa (eye worm) hypothetical protein 0.0282 0.1696 0.4486
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1095 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0117 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0233 0.1188 0.1188
Loa Loa (eye worm) norepinephrine transporter 0.0282 0.1696 0.4486
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0233 0.1188 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0282 0.1696 0.1696
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0233 0.1188 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0282 0.1696 0.4486
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0233 0.1188 0.1188
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Loa Loa (eye worm) PDE1B protein 0.0486 0.3781 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1095 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1095 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0117 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0486 0.3781 0.3781
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0233 0.1188 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0282 0.1696 0.4486
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Giardia lamblia Hypothetical protein 0.0117 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0282 0.1696 0.4486
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0282 0.1696 0.4486
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0486 0.3781 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Echinococcus granulosus serotonin transporter 0.0282 0.1696 0.1696
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0117 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0233 0.1188 0.1188
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0233 0.1188 0.1188
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.0282 0.1696 0.4486
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0233 0.1188 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0117 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0117 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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