Detailed information for compound 1655664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.773 | Formula: C28H41N3O4S2
  • H donors: 3 H acceptors: 3 LogP: 5.77 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C(NC(CCc1ccc(cc1)C(C)(C)C)COC(=O)C(C)(C)C)NCc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C28H41N3O4S2/c1-27(2,3)22-13-8-20(9-14-22)10-17-24(19-35-25(32)28(4,5)6)30-26(36)29-18-21-11-15-23(16-12-21)31-37(7,33)34/h8-9,11-16,24,31H,10,17-19H2,1-7H3,(H2,29,30,36)
  • InChiKey: WRBQUDDKHSVEHD-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
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major hypothetical protein, unknown function 0.0004 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0004 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0004 1 1
Schistosoma mansoni transient receptor potential channel 0.0004 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0004 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0004 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0004 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0004 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0004 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0004 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5
Toxoplasma gondii hypothetical protein 0.0004 0 0.5
Onchocerca volvulus 0.0004 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0004 0 0.5
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0 0.5
Toxoplasma gondii hypothetical protein 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at rat TRPV1 expressed in CHO cells assessed as induction of 45Ca2+ uptake at 30 uM relative to capsaicin ChEMBL. 22546668
Ki (functional) = 286 nM Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake ChEMBL. 22546668
Ki (binding) = 366 nM Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells ChEMBL. 22546668

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

No literature references available for this target.

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