Detailed information for compound 2120523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.218 | Formula: C24H27N7O3
  • H donors: 0 H acceptors: 6 LogP: 1.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(N1CCN(CC1)CC(c1ccc2c(c1C)COC2=O)C)Cc1ccc(nc1)n1cnnn1
  • InChi: InChI=1S/C24H27N7O3/c1-16(19-4-5-20-21(17(19)2)14-34-24(20)33)13-29-7-9-30(10-8-29)23(32)11-18-3-6-22(25-12-18)31-15-26-27-28-31/h3-6,12,15-16H,7-11,13-14H2,1-2H3
  • InChiKey: JNXIDSMXBWTVGA-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
Rattus norvegicus ATP-sensitive inward rectifier potassium channel 1 References
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 1 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) inward rectifying k channel family protein 1 ATP-sensitive inward rectifier potassium channel 1   391 aa 329 aa 38.9 %
Onchocerca volvulus ATP-sensitive inward rectifier potassium channel 1   391 aa 332 aa 44.6 %
Onchocerca volvulus ATP-sensitive inward rectifier potassium channel 1   391 aa 333 aa 38.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.021 0.1145
Toxoplasma gondii hypothetical protein 0.0204 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.168 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.021 0.1145
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.168 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.021 0.021
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2039 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.021 0.1028
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.183 0.183
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.021 0.1028
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.021 0.1145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.021 0.1145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.183 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.183 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1529 0.1529
Echinococcus granulosus voltage gated potassium channel 0.0013 0.021 0.1145
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.183 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0204 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2039 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.095 uM Inhibition of human ROMK expressed in CHO cells by whole-cell voltage clamp method ChEMBL. 27017115
IC50 (binding) = 0.27 uM Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay ChEMBL. 27017115

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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