Detailed information for compound 1777950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 856.656 | Formula: C40H28F12N4O4
  • H donors: 4 H acceptors: 4 LogP: 10.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(c1ccc2c(c1)c1NCc3ccc(cc3)CNc3cc[n+](Cc4cc(C[n+]2cc1)ccc4)c1ccc(cc31)C(F)(F)F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F
  • InChi: 1S/C36H26F6N4.2C2HF3O2/c37-35(38,39)27-8-10-33-29(17-27)31-12-14-45(33)21-25-2-1-3-26(16-25)22-46-15-13-32(30-18-28(36(40,41)42)9-11-34(30)46)44-20-24-6-4-23(5-7-24)19-43-31;2*3-2(4,5)1(6)7/h1-18H,19-22H2;2*(H,6,7)/b43-31+,44-32+;;
  • InChiKey: OUOPLTTXCSWZMX-KQQQBXCSSA-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 Small conductance calcium-activated potassium channel protein 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 IPR011996,SK channel region,domain-containing 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 mansoni hypothetical protein Get druggable targets OG5_130097 All targets in OG5_130097
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

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
Brugia malayi 6-phosphofructokinase 0.0119 0.2423 0.8248
Loa Loa (eye worm) hypothetical protein 0.021 0.5474 0.5384
Schistosoma mansoni calcium-activated potassium channel 0.0136 0.299 0.5297
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Echinococcus multilocularis small conductance calcium activated potassium 0.021 0.5474 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.2423 0.2273
Schistosoma mansoni calcium-activated potassium channel 0.021 0.5474 1
Brugia malayi Heterochromatin protein 1 0.0076 0.1005 0.3002
Echinococcus granulosus small conductance calcium activated potassium 0.021 0.5474 1
Echinococcus granulosus 6 phosphofructokinase 0.0119 0.2423 0.4222
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.2423 1
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.1005 0.0827
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.2423 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.2423 1
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.2423 1
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Schistosoma mansoni hypothetical protein 0.021 0.5474 1
Echinococcus multilocularis chromobox protein 1 0.0076 0.1005 0.1536
Onchocerca volvulus Neuropeptide F receptor homolog 0.0052 0.0194 1
Brugia malayi 6-phosphofructokinase 0.0119 0.2423 0.8248
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0119 0.2423 0.5
Echinococcus granulosus chromobox protein 1 0.0076 0.1005 0.1536
Echinococcus multilocularis chromobox protein 1 0.0076 0.1005 0.1536
Schistosoma mansoni chromobox protein 0.0076 0.1005 0.1536
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.2423 0.5
Onchocerca volvulus 0.0052 0.0194 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.2423 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0725 0.0542
Brugia malayi hypothetical protein 0.0133 0.2896 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.061 0.0424
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Brugia malayi phosphofructokinase 0.0119 0.2423 0.8248
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.2423 1
Schistosoma mansoni chromobox protein 0.0076 0.1005 0.1536
Leishmania major ATP-dependent phosphofructokinase 0.0119 0.2423 0.5
Onchocerca volvulus 0.0052 0.0194 1
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.2423 0.5
Onchocerca volvulus 0.0052 0.0194 1
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.2423 0.4222
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Onchocerca volvulus 0.0052 0.0194 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.2423 0.2273
Onchocerca volvulus 0.0052 0.0194 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0119 0.2423 0.5
Loa Loa (eye worm) phosphofructokinase 0.0119 0.2423 0.2273
Onchocerca volvulus 0.0052 0.0194 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0119 0.2423 0.5
Trichomonas vaginalis chromobox protein, putative 0.0076 0.1005 0.4147
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.2423 0.4222
Echinococcus multilocularis 6 phosphofructokinase 0.0119 0.2423 0.4222
Trichomonas vaginalis chromobox protein, putative 0.0076 0.1005 0.4147
Onchocerca volvulus 0.0052 0.0194 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0119 0.2423 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.2423 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0854 0.0673
Echinococcus granulosus chromobox protein 1 0.0076 0.1005 0.1536

Activities

Activity type Activity value Assay description Source Reference
EMR (binding) = 11 Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay relative to UCL1848 ChEMBL. 23685886
IC50 (binding) = 27 nM Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay ChEMBL. 23685886

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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