Detailed information for compound 1920789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 703.87 | Formula: C45H45N5O3
  • H donors: 0 H acceptors: 3 LogP: 9.14 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)C(n1c(nc2c1cccc2)c1ccccc1)COc1ccc(cc1)c1nc2c(n1Cc1ccccc1)cccc2)OC(C)(C)C
  • InChi: 1S/C45H45N5O3/c1-45(2,3)53-44(51)48-28-26-33(27-29-48)41(50-40-21-13-11-19-38(40)47-43(50)34-16-8-5-9-17-34)31-52-36-24-22-35(23-25-36)42-46-37-18-10-12-20-39(37)49(42)30-32-14-6-4-7-15-32/h4-25,33,41H,26-31H2,1-3H3
  • InChiKey: ZYHLHQNDSDWXSD-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 6D, cGMP-specific, rod, delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase Get druggable targets OG5_132370 All targets in OG5_132370
Brugia malayi hypothetical protein Get druggable targets OG5_132370 All targets in OG5_132370
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_132370 All targets in OG5_132370
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_132370 All targets in OG5_132370
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132370 All targets in OG5_132370
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei Ras-related protein RAB2B, putative phosphodiesterase 6D, cGMP-specific, rod, delta 93 aa 81 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni vesicular acetylcholine transporter 0.1101 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1061 0.9471 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.1101 1 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1101 1 1
Loa Loa (eye worm) hypothetical protein 0.1061 0.9471 0.9471
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.0342 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1061 0.9471 0.9471
Loa Loa (eye worm) hypothetical protein 0.0542 0.2635 0.2635
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1061 0.9471 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1101 1 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.1101 1 0.5
Leishmania major C-8 sterol isomerase-like protein 0.1061 0.9471 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 7.2 degrees C Binding affinity to PDE-delta (unknown origin) assessed as shift in melting temperature ChEMBL. 24884780
Kd (binding) > 2000 nM Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay ChEMBL. 24884780

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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