Detailed information for compound 60651

Basic information

Technical information
  • TDR Targets ID: 60651
  • Name: 5-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethy l)-N-pyridin-3-yl-2,3-dihydroindole-1-carboxa mide
  • MW: 403.37 | Formula: C17H14F5N3OS
  • H donors: 1 H acceptors: 2 LogP: 3.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1cc2CCN(c2cc1C(C(F)(F)F)(F)F)C(=O)Nc1cccnc1
  • InChi: 1S/C17H14F5N3OS/c1-27-14-7-10-4-6-25(15(26)24-11-3-2-5-23-9-11)13(10)8-12(14)16(18,19)17(20,21)22/h2-3,5,7-9H,4,6H2,1H3,(H,24,26)
  • InChiKey: CGYUZGMBQZEWFR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)-N-(3-pyridyl)indoline-1-carboxamide
  • 5-(methylthio)-6-(1,1,2,2,2-pentafluoroethyl)-N-(3-pyridyl)-1-indolinecarboxamide
  • 5-(methylthio)-6-(1,1,2,2,2-pentafluoroethyl)-N-(3-pyridyl)indoline-1-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2B, 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
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
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 granulosus tyrosine protein phosphatase non receptor type 0.1172 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.6284 0.3571
Loa Loa (eye worm) hypothetical protein 0.0711 0.4937 0.4198
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0377 0.1274 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1172 1 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0377 0.1274 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0377 0.1274 0.5
Onchocerca volvulus 0.0645 0.4215 1
Loa Loa (eye worm) hypothetical protein 0.0606 0.3788 0.2882
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0684 0.4645 0.0738
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0377 0.1274 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0377 0.1274 0.5
Loa Loa (eye worm) hypothetical protein 0.0606 0.3788 0.2882
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0377 0.1274 0.5
Brugia malayi Serotonin receptor 0.0564 0.3331 0.2357
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0261 0 0.5
Brugia malayi Protein-tyrosine phosphatase 0.075 0.5364 0.4687
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0377 0.1274 0.5
Echinococcus granulosus hypothetical protein 0.0842 0.6378 0.3735
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0377 0.1274 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0377 0.1274 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1172 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0377 0.1274 0.5
Loa Loa (eye worm) hypothetical protein 0.0606 0.3788 0.2882
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1172 1 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 5 mg kg-1 The dose required to reverse mCPP (7 mg/kg ip administration 30 min pretest)- induced hypolocomotion in rat by 50 % ChEMBL. 9572885
Ki (binding) = -8.4 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand ChEMBL. 9572885
Ki (binding) = -7.5 Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT as radioligand ChEMBL. 9572885
Ki (binding) = -5.6 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand ChEMBL. 9572885
Log Ki (binding) = 5.6 Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand ChEMBL. 9572885
Log Ki (binding) = 7.5 Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]-5-HT as radioligand ChEMBL. 9572885
Log Ki (binding) = 8.4 Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand ChEMBL. 9572885
Selectivity (binding) = 600 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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