Detailed information for compound 155768

Basic information

Technical information
  • TDR Targets ID: 155768
  • Name: 4-(3-methylindol-1-yl)sulfonylaniline
  • MW: 286.349 | Formula: C15H14N2O2S
  • H donors: 1 H acceptors: 2 LogP: 2.91 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)C
  • InChi: 1S/C15H14N2O2S/c1-11-10-17(15-5-3-2-4-14(11)15)20(18,19)13-8-6-12(16)7-9-13/h2-10H,16H2,1H3
  • InChiKey: ZNRJXSHXWJKTGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(3-methyl-1-indolyl)sulfonyl]aniline
  • [4-(3-methylindol-1-yl)sulfonylphenyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
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
Schistosoma mansoni hypothetical protein 0.0412 0.4004 0.6845
Schistosoma mansoni tar DNA-binding protein 0.0594 0.5849 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0191 0.1759 0.1759
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0191 0.1759 0.1759
Echinococcus granulosus GPCR family 2 0.0191 0.1759 0.1759
Brugia malayi Calcitonin receptor-like protein seb-1 0.0603 0.5938 1
Schistosoma mansoni hypothetical protein 0.0048 0.0309 0.0529
Loa Loa (eye worm) hypothetical protein 0.0191 0.1759 0.2962
Brugia malayi RNA recognition motif domain containing protein 0.0594 0.5849 0.9851
Trypanosoma cruzi PAB1-binding protein , putative 0.0107 0.0906 1
Brugia malayi MH2 domain containing protein 0.0233 0.2193 0.3693
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0048 0.0309 0.0309
Schistosoma mansoni hypothetical protein 0.0191 0.1759 0.3007
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0048 0.0309 0.0309
Brugia malayi hypothetical protein 0.0107 0.0906 0.1525
Schistosoma mansoni tar DNA-binding protein 0.0594 0.5849 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0233 0.2193 0.3693
Schistosoma mansoni tar DNA-binding protein 0.0594 0.5849 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0191 0.1759 0.2962
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0191 0.1759 0.1759
Schistosoma mansoni hypothetical protein 0.0191 0.1759 0.3007
Toxoplasma gondii LsmAD domain-containing protein 0.0107 0.0906 1
Loa Loa (eye worm) RNA binding protein 0.0594 0.5849 0.9851
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0603 0.5938 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.0906 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.4004 0.6742
Trypanosoma cruzi PAB1-binding protein , putative 0.0107 0.0906 1
Echinococcus multilocularis GPCR, family 2 0.0191 0.1759 0.1759
Brugia malayi hypothetical protein 0.0069 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0107 0.0906 0.1525
Leishmania major hypothetical protein, conserved 0.0107 0.0906 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0594 0.5849 0.9851
Echinococcus granulosus tar DNA binding protein 0.0594 0.5849 0.5849
Plasmodium falciparum ataxin-2 like protein, putative 0.0107 0.0906 1
Brugia malayi latrophilin 2 splice variant baaae 0.0412 0.4004 0.6742
Schistosoma mansoni tar DNA-binding protein 0.0594 0.5849 1
Trypanosoma brucei PAB1-binding protein , putative 0.0107 0.0906 1
Schistosoma mansoni hypothetical protein 0.0191 0.1759 0.3007
Brugia malayi Latrophilin receptor protein 2 0.0191 0.1759 0.2962
Echinococcus multilocularis tar DNA binding protein 0.0594 0.5849 0.5849
Loa Loa (eye worm) TAR-binding protein 0.0594 0.5849 0.9851
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0191 0.1759 0.2962
Plasmodium vivax ataxin-2 like protein, putative 0.0107 0.0906 1
Schistosoma mansoni hypothetical protein 0.0191 0.1759 0.3007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0603 0.5938 1
Loa Loa (eye worm) transcription factor SMAD2 0.0233 0.2193 0.3693
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0191 0.1759 0.1759
Schistosoma mansoni tar DNA-binding protein 0.0594 0.5849 1
Brugia malayi RNA binding protein 0.0594 0.5849 0.9851
Loa Loa (eye worm) hypothetical protein 0.0603 0.5938 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 1 1
Brugia malayi TAR-binding protein 0.0594 0.5849 0.9851

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 320 nM Inhibition of 5-HT stimulated cAMP production in HEK-5-HT6 cells ChEMBL. 12951125
IC50 (functional) = 320 nM Antagonist activity at 5HT6 receptor ChEMBL. 19758807
IC50 (functional) = 320 nM Inhibition of 5-HT stimulated cAMP production in HEK-5-HT6 cells ChEMBL. 12951125
IC50 (functional) = 0.3 uM Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay ChEMBL. 12825922
IC50 (functional) = 0.3 uM Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay ChEMBL. 12825922
Kd (functional) = 7 Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay ChEMBL. 12825922
Ki (binding) = -7.9 Binding affinity for human 5-hydroxytryptamine 6 receptor ChEMBL. 15974573
Ki (binding) = 12 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922
Ki (binding) = 12 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12951125
Ki (binding) = 12 nM Binding affinity against 5 Hydroxy tryptamine 6 receptor ChEMBL. 15745826
Ki (binding) = 12 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922
Ki (binding) = 12 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12951125
Ki (binding) = 12 nM Binding affinity against 5 Hydroxy tryptamine 6 receptor ChEMBL. 15745826
Ki (binding) = 12 nM Binding affinity to 5HT6 receptor ChEMBL. 19758807
Ki (binding) = 12 nM Binding affinity to 5-HT6 receptor (unknown origin) ChEMBL. No reference
Log Ki (binding) = 7.9 Binding affinity for human 5-hydroxytryptamine 6 receptor ChEMBL. 15974573
pA2 (functional) = 7 Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay ChEMBL. 12825922
pA2 (ADMET) = 7 pA2 value of the compound was determined ChEMBL. 12951125

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12951125

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

5 literature references were collected for this gene.

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