Detailed information for compound 1985601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.547 | Formula: C28H28N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [C-]#[N+]c1ccc(nc1)NCC1(CCN(C1)C[C@@H](c1ccc2c(c1C)COC2=O)O)c1ccccc1
  • InChi: 1S/C28H28N4O3/c1-19-22(9-10-23-24(19)16-35-27(23)34)25(33)15-32-13-12-28(18-32,20-6-4-3-5-7-20)17-31-26-11-8-21(29-2)14-30-26/h3-11,14,25,33H,12-13,15-18H2,1H3,(H,30,31)/t25-,28?/m0/s1
  • InChiKey: ZPQDBXUTLMYCEP-ALLRNTDFSA-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 potassium inwardly-rectifying channel, subfamily J, member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii hypothetical protein 0.0102 0 0.5
Loa Loa (eye worm) zinc finger protein 0.0333 1 1
Echinococcus granulosus zinc finger transcription factor gli2 0.0333 1 0.5
Echinococcus multilocularis zinc finger transcription factor gli2 0.0333 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 340 nM BindingDB_Patents: Electrophysiology Assay. Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks.RTM. Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO.sub.2 incubator at 37.degree. C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 ml of Versene.TM. (Invitrogen 15040-066) for approximately 6 minutes at 37.degree. C. and suspended in 10 ml of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl.sub.2, 0.5 MgCl.sub.2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 ml of bath solution and placed in the IonWorks.RTM. instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl. 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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