Detailed information for compound 1064008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.695 | Formula: C27H39N5O4S
  • H donors: 1 H acceptors: 4 LogP: 2.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc2ccccc2n(c1=O)C(C)C)N[C@@H]1C[C@@H]2CC[C@H](C1)N2CCN1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C27H39N5O4S/c1-19(2)32-25-7-5-4-6-20(25)16-24(27(32)34)26(33)28-21-17-22-8-9-23(18-21)31(22)15-12-29-10-13-30(14-11-29)37(3,35)36/h4-7,16,19,21-23H,8-15,17-18H2,1-3H3,(H,28,33)/t21-,22+,23-
  • InChiKey: MEVLETXNRMDOKR-NUNAXRQHSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042

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 transient receptor potential cation channel 0.0142 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0136 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0136 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0136 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0136 0.0001 0.0001
Echinococcus granulosus short transient receptor potential channel 6 0.0142 0.9999 0.9999
Echinococcus multilocularis short transient receptor potential channel 6 0.0142 0.9999 0.9999
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0136 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0136 0 0.5
Leishmania major hypothetical protein, conserved 0.0136 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0136 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0136 0.0001 0.0001
Echinococcus granulosus transient receptor potential cation channel 0.0142 1 1
Schistosoma mansoni transient receptor potential channel 0.0142 0.9999 1
Echinococcus multilocularis transient receptor potential cation channel 0.0142 1 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.0001 0.0001
Echinococcus granulosus transient receptor potential cation channel 0.0136 0.0001 0.0001
Onchocerca volvulus 0.0136 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0136 0 0.5
Toxoplasma gondii hypothetical protein 0.0136 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0136 0.0001 0.0001
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0136 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0136 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0136 0.0001 0.0001
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0136 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0136 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.0001 0.0001
Leishmania major hypothetical protein, unknown function 0.0136 0 0.5
Toxoplasma gondii hypothetical protein 0.0136 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0136 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0136 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0136 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.2 Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay ChEMBL. 19663444
Intrinsic activity (binding) > 100 % Intrinsic activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay relative to serotonin ChEMBL. 19663444
Ki (binding) = 7.2 Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting ChEMBL. 19663444

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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