Detailed information for compound 1469808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.898 | Formula: C19H19ClN4O2S
  • H donors: 3 H acceptors: 3 LogP: 3.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNc1ccc2c(c1)c(n[nH]2)S(=O)(=O)c1cccc2c1cccc2.Cl
  • InChi: 1S/C19H18N4O2S.ClH/c20-10-11-21-14-8-9-17-16(12-14)19(23-22-17)26(24,25)18-7-3-5-13-4-1-2-6-15(13)18;/h1-9,12,21H,10-11,20H2,(H,22,23);1H
  • InChiKey: IRIKSMZJQUKDFF-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 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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0213 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1261 1 1
Echinococcus multilocularis acetylcholinesterase 0.1261 1 1
Loa Loa (eye worm) hypothetical protein 0.0634 0.4013 0.4013
Loa Loa (eye worm) hypothetical protein 0.0634 0.4013 0.4013
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.7536 0.7536
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0634 0.4013 0.4013
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0213 0 0.5
Loa Loa (eye worm) carboxylesterase 0.1261 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0213 0 0.5
Onchocerca volvulus 0.0587 0.357 0.8896
Brugia malayi Trypsin family protein 0.0634 0.4013 0.4013
Brugia malayi Carboxylesterase family protein 0.1261 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.7536 0.7536
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0634 0.4013 0.4013
Loa Loa (eye worm) acetylcholinesterase 1 0.1261 1 1
Loa Loa (eye worm) hypothetical protein 0.1261 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1261 1 1
Echinococcus multilocularis acetylcholinesterase 0.1261 1 1
Onchocerca volvulus 0.0634 0.4013 1
Loa Loa (eye worm) hypothetical protein 0.1261 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0213 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1261 1 1
Echinococcus granulosus carboxylesterase 5A 0.1261 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0213 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0213 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1261 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13 nM Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation ChEMBL. 21093272
Imax (functional) = 100 % Antagonist activity at cloned human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced cyclic AMP formation relative to SB-271047 ChEMBL. 21093272
Ki (binding) = 6.7 nM Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells ChEMBL. 21093272

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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