Detailed information for compound 60604

Basic information

Technical information
  • TDR Targets ID: 60604
  • Name: 4-chloro-5-methylsulfanyl-N-pyridin-3-yl-2,3- dihydroindole-1-carboxamide
  • MW: 319.809 | Formula: C15H14ClN3OS
  • H donors: 1 H acceptors: 2 LogP: 2.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1
  • InChi: 1S/C15H14ClN3OS/c1-21-13-5-4-12-11(14(13)16)6-8-19(12)15(20)18-10-3-2-7-17-9-10/h2-5,7,9H,6,8H2,1H3,(H,18,20)
  • InChiKey: KBIGCTQWHDNTLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-5-methylsulfanyl-N-(3-pyridyl)indoline-1-carboxamide
  • 4-chloro-5-(methylthio)-N-(3-pyridyl)-1-indolinecarboxamide
  • 4-chloro-5-(methylthio)-N-(3-pyridyl)indoline-1-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0047 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0047 0 0.5
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0047 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0047 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0326 0.5419 0.9152
Loa Loa (eye worm) hypothetical protein 0.0326 0.5419 0.9152
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0047 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0047 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0326 0.5419 0.9152
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0351 0.5921 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0047 0 0.5
Schistosoma mansoni protein tyrosine phosphatase 0.0047 0 0.5
Onchocerca volvulus 0.0346 0.5825 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0047 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0047 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0047 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0047 0 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0047 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.2 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand ChEMBL. 9572885
Ki (binding) = -5.3 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand ChEMBL. 9572885
Log Ki (binding) = 5.3 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand ChEMBL. 9572885
Log Ki (binding) = 7.2 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand ChEMBL. 9572885
Selectivity (binding) = 80 Selectivity is the ratio of binding affinity against human 5-HT2C receptor to 5-HT2A receptor expressed in HEK 293 cells ChEMBL. 9572885

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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