Detailed information for compound 1581669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 728.488 | Formula: C34H38I2N2
  • H donors: 0 H acceptors: 0 LogP: 10.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[n+]1ccc2c(c1Cc1cccc(c1)Cc1[n+](C)ccc3c1c(ccc3)C(C)C)c(ccc2)C(C)C.[I-].[I-]
  • InChi: 1S/C34H38N2.2HI/c1-23(2)29-14-8-12-27-16-18-35(5)31(33(27)29)21-25-10-7-11-26(20-25)22-32-34-28(17-19-36(32)6)13-9-15-30(34)24(3)4;;/h7-20,23-24H,21-22H2,1-6H3;2*1H/q+2;;/p-2
  • InChiKey: WKAAVKFFODUYEE-UHFFFAOYSA-L  

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 intermediate/small conductance calcium-activated channel, subfamily N, member 3 Starlite/ChEMBL References
Homo sapiens potassium intermediate/small conductance calcium-activated channel, subfamily N, member 2 Starlite/ChEMBL References
Rattus norvegicus Small conductance calcium-activated potassium channel protein 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni calcium-activated potassium channel Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum ko:K01047 phospholipase A2 [EC3.1.1.4], putative Get druggable targets OG5_130097 All targets in OG5_130097
Echinococcus multilocularis small conductance calcium activated potassium Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum ko:K04942 potassium intermediate/small conductance calcium-activated channel,, putative Get druggable targets OG5_130097 All targets in OG5_130097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum expressed protein Get druggable targets OG5_130097 All targets in OG5_130097
Echinococcus granulosus small conductance calcium activated potassium Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum Small conductance calcium-activated potassium channel protein, putative Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum Small conductance calcium-activated potassium channel protein, putative Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma japonicum IPR011996,SK channel region,domain-containing Get druggable targets OG5_130097 All targets in OG5_130097
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax hypothetical protein, conserved potassium intermediate/small conductance calcium-activated channel, subfamily N, member 2 231 aa 188 aa 21.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0238 0.1655 0.1655
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0346 0.2545 0.2545
Echinococcus multilocularis dihydrofolate reductase 0.1247 1 1
Loa Loa (eye worm) thymidylate synthase 0.0346 0.2545 0.2545
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.091 0.7209 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.091 0.7209 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0366 0.2715 0.2715
Echinococcus granulosus dihydrofolate reductase 0.1247 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0145 0.0145
Schistosoma mansoni dihydrofolate reductase 0.1247 1 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0746 0.0746
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.091 0.7209 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.091 0.7209 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0145 0.0145
Brugia malayi thymidylate synthase 0.0346 0.2545 0.2545
Brugia malayi Dihydrofolate reductase 0.1247 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1247 1 1
Schistosoma mansoni hypothetical protein 0.0615 0.4769 0.4769
Loa Loa (eye worm) dihydrofolate reductase 0.1247 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1247 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1247 1 1
Loa Loa (eye worm) hypothetical protein 0.0615 0.4769 0.4769
Loa Loa (eye worm) hypothetical protein 0.0225 0.1548 0.1548
Trichomonas vaginalis conserved hypothetical protein 0.0165 0.1046 0.5
Brugia malayi hypothetical protein 0.0165 0.1046 0.1046
Schistosoma mansoni calcium-activated potassium channel 0.0615 0.4769 0.4769
Echinococcus multilocularis small conductance calcium activated potassium 0.0615 0.4769 0.2982
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1247 1 1
Echinococcus granulosus small conductance calcium activated potassium 0.0615 0.4769 0.2982
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.091 0.7209 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0145 0.0145
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0346 0.2545 0.1674
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.091 0.7209 0.5
Onchocerca volvulus 0.0346 0.2545 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 uM Inhibition of cloned rat SK2 channel expressed in human HEK293 cells by patch clamp assay in the presence of 1 uM intracellular Ca2+ ChEMBL. 21978678
IC50 (binding) = 2.97 uM Inhibition of cloned human SK3 channel expressed in human HEK293 cells by patch clamp assay in the presence of 1 uM intracellular Ca2+ ChEMBL. 21978678
Ki (binding) = 46 nM Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting ChEMBL. 21978678
Ki (binding) = 90 nM Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting ChEMBL. 21978678

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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