Detailed information for compound 1777952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 807.565 | Formula: C38H30Cl2F6N4O5
  • H donors: 5 H acceptors: 5 LogP: 9.54 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Clc1ccc2c(c1)c1NCc3ccc(cc3)CNc3cc[n+](Cc4cc(C[n+]2cc1)ccc4)c1ccc(cc31)Cl.O
  • InChi: 1S/C34H26Cl2N4.2C2HF3O2.H2O/c35-27-8-10-33-29(17-27)31-12-14-39(33)21-25-2-1-3-26(16-25)22-40-15-13-32(30-18-28(36)9-11-34(30)40)38-20-24-6-4-23(5-7-24)19-37-31;2*3-2(4,5)1(6)7;/h1-18H,19-22H2;2*(H,6,7);1H2/b37-31+,38-32+;;;
  • InChiKey: LKDYXSJYSUCDOG-JPJBAMNESA-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
Schistosoma mansoni calcium-activated potassium channel 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 ko:K04942 potassium intermediate/small conductance calcium-activated channel,, putative 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 ko:K01047 phospholipase A2 [EC3.1.1.4], 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 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
Echinococcus multilocularis small conductance calcium activated potassium 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis tyrosine protein kinase shark 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0151 0.5079 0.5079
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Brugia malayi SH2 domain containing protein 0.0151 0.5079 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/ABL protein kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Brugia malayi Tyrosine-protein kinase abl-1 0.0151 0.5079 1
Brugia malayi Protein kinase domain containing protein 0.0151 0.5079 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Blk 0.0151 0.5079 0.5079
Loa Loa (eye worm) hypothetical protein 0.021 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK protein kinase 0.0151 0.5079 0.5079
Brugia malayi Protein kinase domain containing protein 0.0151 0.5079 1
Echinococcus granulosus c src tyrosine kinase 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0151 0.5079 0.5079
Onchocerca volvulus 0.0151 0.5079 1
Onchocerca volvulus 0.0151 0.5079 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Onchocerca volvulus 0.0151 0.5079 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0151 0.5079 0.5079
Brugia malayi Protein kinase domain containing protein 0.0151 0.5079 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Srms 0.0151 0.5079 0.5079
Schistosoma mansoni calcium-activated potassium channel 0.0136 0.3796 0.3796
Onchocerca volvulus 0.0151 0.5079 1
Echinococcus multilocularis tyrosine kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Onchocerca volvulus 0.0151 0.5079 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Srms 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Lyn 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Brugia malayi protein-tyrosine kinase 0.0151 0.5079 1
Brugia malayi Protein kinase domain containing protein 0.0151 0.5079 1
Brugia malayi SRC-1 0.0151 0.5079 1
Brugia malayi Protein kinase domain containing protein 0.0151 0.5079 1
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Brugia malayi hypothetical protein 0.0151 0.5079 1
Onchocerca volvulus 0.0151 0.5079 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0151 0.5079 0.5079
Loa Loa (eye worm) TK/FER protein kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Schistosoma mansoni hypothetical protein 0.021 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase shark 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0151 0.5079 0.5079
Schistosoma mansoni calcium-activated potassium channel 0.021 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079
Loa Loa (eye worm) SRC-1 0.0151 0.5079 0.5079
Brugia malayi SH2 domain containing protein 0.0151 0.5079 1
Echinococcus multilocularis c src tyrosine kinase 0.0151 0.5079 0.5079
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0151 0.5079 0.5079
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0151 0.5079 0.5079
Echinococcus granulosus tyrosine protein kinase Src42A 0.0151 0.5079 0.5079
Echinococcus multilocularis small conductance calcium activated potassium 0.021 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0151 0.5079 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0151 0.5079 0.5079
Schistosoma mansoni tyrosine kinase 0.0151 0.5079 0.5079

Activities

Activity type Activity value Assay description Source Reference
EMR (binding) = 8 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) = 21 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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