Detailed information for compound 936305

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.637 | Formula: C33H35NO2
  • H donors: 1 H acceptors: 1 LogP: 6.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(c1ccccc1)(c1ccccc1)C1CCN(CC1)CCCOc1ccc(cc1)c1ccccc1
  • InChi: 1S/C33H35NO2/c35-33(29-13-6-2-7-14-29,30-15-8-3-9-16-30)31-21-24-34(25-22-31)23-10-26-36-32-19-17-28(18-20-32)27-11-4-1-5-12-27/h1-9,11-20,31,35H,10,21-26H2
  • InChiKey: HMGTWSUSNAFUEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Schistosoma mansoni voltage-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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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 0.0026 0.0085 0.0676
Toxoplasma gondii kinesin motor domain-containing protein 0.0254 0.1256 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0131 1
Loa Loa (eye worm) glutamate receptor 0.004 0.0157 0.1247
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0017 0.0017
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0131 0.7955
Brugia malayi beta-lactamase family protein 0.0035 0.0131 0.1042
Echinococcus granulosus survival motor neuron protein 1 0.023 0.1134 0.1134
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0131 0.1042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Loa Loa (eye worm) hypothetical protein 0.0125 0.0595 0.4739
Onchocerca volvulus 0.0035 0.0131 0.6815
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0092 0.0425 0.3384
Giardia lamblia Kinesin-5 0.0254 0.1256 1
Brugia malayi beta-lactamase family protein 0.0035 0.0131 0.1042
Treponema pallidum DNA ligase (lig) 0.001 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0131 0.0131
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0131 0.1042
Loa Loa (eye worm) glutamate receptor 0.0102 0.0474 0.3776
Loa Loa (eye worm) hypothetical protein 0.0039 0.0149 0.119
Brugia malayi Metabotropic glutamate receptor precursor. 0.0102 0.0474 0.3776
Schistosoma mansoni metabotropic glutamate receptor 0.005 0.0206 0.0237
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0165 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0131 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0131 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0017 0.0036 0.0036
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.00000013916 0.00000016005
Echinococcus multilocularis kinesin family 1 0.1955 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.018 0.143
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Brugia malayi Receptor family ligand binding region containing protein 0.0026 0.0085 0.0676
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0201 0.0231
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0131 1
Leishmania major hypothetical protein, conserved 0.0035 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0017 0.0136
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0131 0.7955
Onchocerca volvulus 0.0035 0.0131 0.6815
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0017 0.0017
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0017 0.0017
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.1134 0.1134
Schistosoma mansoni metabotropic glutamate receptor 0.0085 0.0389 0.0448
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0131 0.0151
Schistosoma mansoni survival motor neuron protein 0.0047 0.0192 0.0221
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0131 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0131 0.7955
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0192 0.153
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0284
Loa Loa (eye worm) hypothetical protein 0.023 0.1134 0.903
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0017 0.0136
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.00000013916 0.0000011077
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0026 0.0085 0.0676
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Plasmodium falciparum kinesin-5 0.0254 0.1256 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0131 1
Schistosoma mansoni kinesin eg-5 0.0254 0.1256 0.1445
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Schistosoma mansoni hypothetical protein 0.1701 0.8695 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0201 0.0231
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.1102 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.00000013916 0.00000013916
Onchocerca volvulus 0.0035 0.0131 0.6815
Echinococcus granulosus replication factor c subunit 1 0.001 0.00000013916 0.00000013916
Brugia malayi hypothetical protein 0.023 0.1134 0.903
Loa Loa (eye worm) kinesin-like protein KLP2 0.0254 0.1256 1
Chlamydia trachomatis DNA ligase 0.001 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.018 0.018
Mycobacterium leprae Probable lipase LipE 0.0035 0.0131 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0017 0.0036 0.0284
Plasmodium vivax kinesin-5 0.0254 0.1256 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.018 0.018
Loa Loa (eye worm) beta-lactamase 0.0035 0.0131 0.1042
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0041
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0131 0.7955
Trichomonas vaginalis esterase, putative 0.0035 0.0131 0.7955
Toxoplasma gondii ATPase, AAA family protein 0.001 0.00000013916 0.0000011077
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.079 0.401 0.401
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0017 0.0036 0.1858
Echinococcus granulosus metabotropic glutamate receptor 2 0.0085 0.0389 0.0389
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.018 0.143
Onchocerca volvulus 0.0047 0.0192 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0017 0.0036 0.1858
Brugia malayi beta-lactamase 0.0035 0.0131 0.1042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0131 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0131 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0165 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0131 0.7955
Echinococcus granulosus GPCR family 3 C terminal 0.0017 0.0036 0.0036
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0116 0.0546 0.0628
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0017 0.0017
Echinococcus granulosus metabotropic glutamate receptor 5 0.0125 0.0595 0.0595
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0131 0.0151
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000013916 0.0000084537
Brugia malayi metabotropic glutamate receptor type 2 0.005 0.0206 0.1639
Entamoeba histolytica kinesin, putative 0.0254 0.1256 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0131 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0017 0.002
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000013916 0.0000084537
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0085 0.0389 0.0389
Brugia malayi Kinesin motor domain containing protein 0.0254 0.1256 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0125 0.0595 0.0595
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0131 0.1042
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0017 0.002
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0131 0.0131
Toxoplasma gondii ABC1 family protein 0.0035 0.0131 0.1042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0131 0.1042
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.00000013916 0.0000084537
Schistosoma mansoni hypothetical protein 0.0047 0.0192 0.0221
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0026 0.0085 0.0676

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 140 nM Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by scintillation counting method ChEMBL. 25238555
IC50 (binding) = 50 uM Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis ChEMBL. 25238555
MIC (functional) = 1 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis mc2 6020 incubated for 16 hrs by alamar blue assay ChEMBL. 25238555
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Escherichia coli 8314 incubated for 16 hrs by CLSI based method ChEMBL. 25238555

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.