Detailed information for compound 1720030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.581 | Formula: C28H33N3O2
  • H donors: 0 H acceptors: 1 LogP: 4.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1ccc(cc1)CCN1CCC(CC1)COc1nc2ccccc2c2c1cn(c2)C
  • InChi: 1S/C28H33N3O2/c1-30-17-25-24-5-3-4-6-27(24)29-28(26(25)18-30)33-20-23-12-15-31(16-13-23)14-11-21-7-9-22(10-8-21)19-32-2/h3-10,17-18,23H,11-16,19-20H2,1-2H3
  • InChiKey: MIVZTSHUBPAZML-UHFFFAOYSA-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 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
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
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
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
Echinococcus multilocularis 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
Schistosoma mansoni voltage-gated potassium channel 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor 5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled 388 aa 314 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Aminotransferase class III 0.015 0.1349 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.1145
Plasmodium vivax ornithine aminotransferase, putative 0.015 0.1349 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.029
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.015 0.1349 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1054 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0039 0.029
Plasmodium falciparum ornithine aminotransferase 0.015 0.1349 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0039 0.029
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0342 0.2535
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.015 0.1349 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.029
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0342 0.2535
Mycobacterium tuberculosis Probable aminotransferase 0.1054 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0342 0.2535
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0381 0.2825
Echinococcus multilocularis ornithine aminotransferase 0.015 0.1349 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.015 0.1349 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0039 0.029
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.015 0.1349 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0039 0.029
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.015 0.1349 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1054 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0342 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0039 0.029
Echinococcus multilocularis ornithine aminotransferase 0.015 0.1349 1
Mycobacterium ulcerans hypothetical protein 0.1054 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0314 0.0314
Echinococcus granulosus Aminotransferase class III 0.015 0.1349 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1054 1 1
Echinococcus granulosus ornithine aminotransferase 0.015 0.1349 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0286 0.8354
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0381 0.2825
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0314 0.0314

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibition of human ERG ChEMBL. 23043420
Ki (binding) = 6.7 Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells ChEMBL. 23043420
Ki (binding) = 7.7 Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells ChEMBL. 23043420

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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