Detailed information for compound 427024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.745 | Formula: C33H39N3O5S
  • H donors: 1 H acceptors: 4 LogP: 3.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)Cc1ccc2c(c1)C(C)(C)C1N2CCC2C1C=C1C(O2)CC[N+]2=C1C(C)(C)c1c2ccc(c1)S(=O)(=O)[O-]
  • InChi: 1S/C33H39N3O5S/c1-6-34-29(37)16-19-7-9-25-23(15-19)32(2,3)30-21-18-22-28(41-27(21)11-13-35(25)30)12-14-36-26-10-8-20(42(38,39)40)17-24(26)33(4,5)31(22)36/h7-10,15,17-18,21,27-28,30H,6,11-14,16H2,1-5H3,(H-,34,37,38,39,40)
  • InChiKey: ZOWXQHQDZJMPQG-UHFFFAOYSA-N  

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
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 Potassium voltage-gated channel subfamily H member 2, putative 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 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) voltage and ligand gated potassium channel 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
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
Echinococcus multilocularis potassium voltage gated channel subfamily H 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

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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8236 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.8985 1
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.2749 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8985 0.8985
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.1028 0.1144
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0316 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.3929 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.3929 1
Entamoeba histolytica recQ family DNA helicase 0.001 0.0316 0.0381
Loa Loa (eye worm) hypothetical protein 0.0039 0.7495 0.8342
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.3929 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.2749 0.306
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.2749 0.306
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8985 0.8985
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.2749 0.3338
Entamoeba histolytica recQ family helicase, putative 0.002 0.2749 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.8985 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8985 0.8985
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1028 0.1028
Brugia malayi Bloom's syndrome protein homolog 0.002 0.2749 0.306
Loa Loa (eye worm) RecQ helicase 0.002 0.2749 0.306
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0542 0.0603
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.2749 0.6819
Loa Loa (eye worm) hypothetical protein 0.001 0.0316 0.0352
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.2749 0.306
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8972 0.9986
Echinococcus granulosus voltage gated potassium channel 0.0013 0.1028 0.1144
Echinococcus multilocularis bloom syndrome protein 0.002 0.2749 0.306
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1028 0.1028
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.2749 0.306
Loa Loa (eye worm) hypothetical protein 0.0024 0.3929 0.4373
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.1028 0.1144
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.8985 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.2749 0.306
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.3929 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.2749 0.306
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.1028 0.1144
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0316 0.026
Schistosoma mansoni DNA helicase recq1 0.002 0.2749 0.2749
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8972 0.9986
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8972 0.9986
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.3929 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.2749 0.6819
Brugia malayi hypothetical protein 0.0016 0.1752 0.195
Schistosoma mansoni hypothetical protein 0.0011 0.0542 0.0542
Schistosoma mansoni DNA helicase recq5 0.002 0.2749 0.2749
Loa Loa (eye worm) hypothetical protein 0.001 0.0316 0.0352
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.022 0.022
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.2749 0.3338
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.8985 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.8985 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8236 1
Echinococcus granulosus bloom syndrome protein 0.002 0.2749 0.306
Loa Loa (eye worm) hypothetical protein 0.0013 0.1028 0.1144
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0316 0.0316
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.2749 0.6734
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.3929 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2749 0.306
Brugia malayi hypothetical protein 0.0024 0.3929 0.4373
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.2749 0.3338
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0316 0.026
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.1028 0.1144
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.8985 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8972 0.9986
Leishmania major hypothetical protein, conserved 0.0024 0.3929 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0542 0.0603
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.2749 0.306
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.3929 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 nM Displacement of [3H]dofetilide from hERG expresed in HEK293 cells by SPA ChEMBL. 17536794
Ki (binding) > 1000 nM Displacement of [3H]dofetilide from hERG expresed in HEK293 cells by SPA ChEMBL. 17536794

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

No external resources registered 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.