Detailed information for compound 353300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.657 | Formula: C33H38F6N2O3
  • H donors: 0 H acceptors: 1 LogP: 6.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC1(CCN(C1=O)[C@@]1(CC[C@H](CC1)N1CCC2(CC1)COCC2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31?
  • InChiKey: WCNNBKIYWOWYQW-OKBFXJRSSA-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 tachykinin receptor 1 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
Trichomonas vaginalis voltage and ligand gated potassium channel, 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
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
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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 granulosus potassium voltage gated channel subfamily H 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
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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0014 0.0504 0.075
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.3249 0.3249
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.3621 0.3621
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.3249 0.484
Trypanosoma cruzi acidocalcisomal exopolyphosphatase, putative 0.0119 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2983 0.4443
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.3249 0.484
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0014 0.0504 0.075
Brugia malayi hypothetical protein 0.0014 0.0504 0.075
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0083 0.6714 0.5
Schistosoma mansoni equilibrative nucleoside transporter 0.0014 0.0504 0.0504
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0372 0.0372
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.004 0.2862 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0372 0.0554
Schistosoma mansoni hypothetical protein 0.0119 1 1
Brugia malayi hypothetical protein 0.0083 0.6714 1
Schistosoma mansoni hypothetical protein 0.0119 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0014 0.0504 0.075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2983 0.4443
Leishmania major acidocalcisomal exopolyphosphatase, putative 0.0119 1 1
Entamoeba histolytica nucleoside transporter, putative 0.0083 0.6714 1
Trypanosoma cruzi exopolyphosphatase 0.0119 1 1
Echinococcus granulosus equilibrative nucleoside transporter 0.0083 0.6714 0.6714
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0372 0.0372
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.3249 0.484
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.6714 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.6714 1
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0372 0.0372
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0372 0.0372
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0083 0.6714 1
Toxoplasma gondii hypothetical protein 0.0119 1 1
Schistosoma mansoni protein kinase 0.0014 0.0504 0.0504
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.6714 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0083 0.6714 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.6714 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.6714 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.6714 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0068 0.5409 0.8056
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0372 0.0554
Trypanosoma brucei exopolyphosphatase 0.0119 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0083 0.6714 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0372 0.0554
Loa Loa (eye worm) hypothetical protein 0.0039 0.2714 0.4043
Loa Loa (eye worm) hypothetical protein 0.0083 0.6714 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0014 0.0504 0.075
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.3621 0.3621
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0014 0.0504 0.075
Giardia lamblia Hypothetical protein 0.0083 0.6714 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0504 0.075
Brugia malayi Nucleoside transporter family protein 0.0083 0.6714 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0372 0.0554
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0083 0.6714 0.6714

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.48 nM Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells ChEMBL. 16384700
IC50 (binding) = 0.48 nM Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells ChEMBL. 16384700
Inhibition (functional) = 29 % Inhibition of GR73632-induced foot-tapping in gerbils after 24 h at 3 mg/kg, iv ChEMBL. 16384700
Ki (binding) = 947 nM Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells ChEMBL. 16384700
Ki (binding) = 947 nM Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells ChEMBL. 16384700

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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