Detailed information for compound 991547

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.57 | Formula: C24H29N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1CCN(CC1)CCCNS(=O)(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C24H29N3O3S/c1-30-23-9-4-8-22(19-23)27-16-14-26(15-17-27)13-5-12-25-31(28,29)24-11-10-20-6-2-3-7-21(20)18-24/h2-4,6-11,18-19,25H,5,12-17H2,1H3
  • InChiKey: XRIMEJDISIBNJT-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 7, adenylate cyclase-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074

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
Mycobacterium ulcerans zinc metalloprotease 0.0092 0.0192 0.5
Toxoplasma gondii peptidase family M13 protein 0.0092 0.0192 0.5
Brugia malayi hypothetical protein 0.031 0.1114 0.094
Mycobacterium leprae probable zinc metalloprotease 0.0092 0.0192 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0675 0.2653 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007
Echinococcus granulosus leukotriene A 4 hydrolase 0.0675 0.2653 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2417 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0192 0.0102
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007
Loa Loa (eye worm) hypothetical protein 0.0092 0.0192 0.0102
Schistosoma mansoni biogenic amine (5HT) receptor 0.0457 0.1734 0.6536
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0675 0.2653 0.2586
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0675 0.2653 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0192 0.0102
Echinococcus granulosus biogenic amine 5HT receptor 0.0457 0.1734 0.6265
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0457 0.1734 0.6265
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0092 0.0192 0.0724
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0092 0.0192 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0098 0.0007

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 223 nM Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane ChEMBL. 18456500

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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