Detailed information for compound 918406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.476 | Formula: C27H34Cl2N2O4
  • H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C[C@H](N1CCC(CC1)CN1CCC(CC1)Oc1ccc(c(c1)Cl)Cl)C(=O)O
  • InChi: 1S/C27H34Cl2N2O4/c1-34-21-4-2-19(3-5-21)16-26(27(32)33)31-14-8-20(9-15-31)18-30-12-10-22(11-13-30)35-23-6-7-24(28)25(29)17-23/h2-7,17,20,22,26H,8-16,18H2,1H3,(H,32,33)/t26-/m0/s1
  • InChiKey: RMSWKUOSOVPFPF-SANMLTNESA-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
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858

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
Loa Loa (eye worm) hypothetical protein 0.0056 0.2818 0.2818
Loa Loa (eye worm) hexokinase 0.0054 0.2728 0.2728
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0246 0.0246
Trypanosoma brucei hexokinase 0.0175 1 0.5
Entamoeba histolytica hexokinase 1 0.0175 1 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.2147 0.2147
Schistosoma mansoni hexokinase 0.0175 1 1
Echinococcus multilocularis hexokinase 0.0175 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.2147 0.2147
Brugia malayi Hexokinase family protein 0.011 0.6076 0.6076
Loa Loa (eye worm) hexokinase type II 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0246 0.0246
Echinococcus granulosus hexokinase 0.0175 1 1
Echinococcus multilocularis hexokinase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.6652 0.6652
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2393 0.2393
Plasmodium vivax hexokinase, putative 0.0175 1 0.5
Onchocerca volvulus 0.0175 1 1
Entamoeba histolytica hexokinase 2 0.0175 1 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0246 0.0246
Echinococcus granulosus hexokinase 0.0175 1 1
Echinococcus multilocularis hexokinase 0.0175 1 1
Brugia malayi Hexokinase family protein 0.0054 0.2728 0.2728
Trypanosoma brucei hexokinase, putative 0.0175 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.2147 0.2147
Brugia malayi Hexokinase family protein 0.0175 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0246 0.0246
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0246 0.0246
Trypanosoma cruzi hexokinase, putative 0.0175 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.2818 0.2818
Onchocerca volvulus 0.0175 1 1
Leishmania major hexokinase, putative 0.0175 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1971 1
Toxoplasma gondii hexokinase 0.0175 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1971 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1794 0.1794
Brugia malayi hexokinase type II 0.0056 0.2818 0.2818
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0246 0.0246
Onchocerca volvulus 0.0175 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0246 0.0246
Loa Loa (eye worm) hexokinase 0.0175 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.2147 0.2147
Treponema pallidum hexokinase (hxk) 0.0175 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0246 0.0246
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2393 0.2393
Loa Loa (eye worm) hexokinase 0.011 0.6076 0.6076
Echinococcus granulosus hexokinase 0.0175 1 1
Trypanosoma cruzi hexokinase, putative 0.0175 1 0.5
Leishmania major hexokinase, putative 0.0175 1 0.5
Trypanosoma brucei hexokinase 0.0175 1 0.5
Loa Loa (eye worm) hexokinase 0.0175 1 1
Plasmodium falciparum hexokinase 0.0175 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0175 1 1
Echinococcus granulosus hexokinase type 2 0.0175 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis ChEMBL. 23021991
Ki (binding) = 7.2 Binding affinity to histamine H1 receptor ChEMBL. 23021991
Ki (binding) = 7.6 Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay ChEMBL. 23021991

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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