Detailed information for compound 1087224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.554 | Formula: C24H26N4O2S
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CCN(C1)c1ccc2c(c1)c(n(n2)C(C)C)S(=O)(=O)c1cccc2c1cccc2
  • InChi: 1S/C24H26N4O2S/c1-16(2)28-24(31(29,30)23-9-5-7-17-6-3-4-8-20(17)23)21-14-19(10-11-22(21)26-28)27-13-12-18(25)15-27/h3-11,14,16,18H,12-13,15,25H2,1-2H3/t18-/m1/s1
  • InChiKey: ZJUNSPZQENPTOE-GOSISDBHSA-N  


Substructure search Similarity search

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
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
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
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
Entamoeba histolytica hexokinase 2 0.1333 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Brugia malayi Hexokinase family protein 0.1333 1 1
Leishmania major hexokinase, putative 0.1333 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0074 0.044 0.044
Brugia malayi ecdysteroid receptor 0.0024 0.0055 0.0055
Onchocerca volvulus Hexokinase homolog 0.0836 0.6227 0.6206
Trypanosoma cruzi hexokinase, putative 0.1333 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0144 0.0967 0.0967
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0144 0.0967 0.0967
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0058 0.0058
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0055 0.0055
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0078 0.0467 0.2813
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0055 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.01 0.01
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1006 0.7516 0.7516
Brugia malayi Hexokinase family protein 0.0836 0.6227 0.6227
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0055 0.0055
Onchocerca volvulus 0.003 0.01 0.0045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.044 0.044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.01 0.01
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0055 0.0055
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0058 0.0058
Toxoplasma gondii hexokinase 0.1333 1 1
Loa Loa (eye worm) hexokinase type II 0.1333 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0055 0.0055
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0083 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0072 0.0425 0.0425
Loa Loa (eye worm) hypothetical protein 0.0909 0.6781 0.6781
Schistosoma mansoni tar DNA-binding protein 0.0074 0.044 0.044
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0083 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Onchocerca volvulus Huntingtin homolog 0.0144 0.0967 0.0918
Brugia malayi TAR-binding protein 0.0074 0.044 0.044
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0055 0.0055
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.0058 0.0058
Trichomonas vaginalis set domain proteins, putative 0.0235 0.166 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.01 0.01
Echinococcus multilocularis hexokinase type 2 0.1333 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0833 0.6206 0.6206
Loa Loa (eye worm) hypothetical protein 0.0424 0.3094 0.3094
Loa Loa (eye worm) hypothetical protein 0.0024 0.0058 0.0058
Onchocerca volvulus 0.1333 1 1
Brugia malayi nuclear hormone receptor 0.0024 0.0055 0.0055
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0055 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0055 0.0055
Echinococcus granulosus voltage gated potassium channel 0.0024 0.0058 0.0058
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0055 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0055 0.0055
Schistosoma mansoni hypothetical protein 0.0034 0.0131 0.0131
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0055 0.0055
Onchocerca volvulus Huntingtin homolog 0.0144 0.0967 0.0918
Echinococcus granulosus tm gpcr rhodopsin 0.1006 0.7516 0.7516
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0049 0.025 0.025
Echinococcus granulosus hypothetical protein 0.0839 0.625 0.625
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Schistosoma mansoni tar DNA-binding protein 0.0074 0.044 0.044
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0055 0.0055
Leishmania major hexokinase, putative 0.1333 1 0.5
Loa Loa (eye worm) TAR-binding protein 0.0074 0.044 0.044
Schistosoma mansoni tar DNA-binding protein 0.0074 0.044 0.044
Onchocerca volvulus 0.0235 0.166 0.1614
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0055 0.0055
Brugia malayi Pre-SET motif family protein 0.0206 0.1443 0.1443
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0055 0.0055
Trypanosoma brucei hexokinase, putative 0.1333 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0055 0.0055
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0024 0.0058 0.0058
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0424 0.3094 0.3094
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.01 0.01
Trypanosoma brucei hexokinase 0.1333 1 0.5
Brugia malayi steroid hormone receptor 0.0024 0.0055 0.0055
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0055 0.0055
Onchocerca volvulus 0.0836 0.6227 0.6206
Echinococcus granulosus hexokinase 0.1333 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0024 0.0058 0.0058
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0055 0.0055
Echinococcus granulosus hexokinase 0.1333 1 1
Echinococcus granulosus hexokinase 0.1333 1 1
Echinococcus multilocularis tar DNA binding protein 0.0074 0.044 0.044
Loa Loa (eye worm) RNA binding protein 0.0074 0.044 0.044
Echinococcus granulosus hexokinase type 2 0.1333 1 1
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0055 0.0055
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0055 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0055 0.0055
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0055 0.0055
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0567 0.0567
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.0058 0.0058
Schistosoma mansoni hexokinase 0.1333 1 1
Loa Loa (eye worm) hexokinase 0.0836 0.6227 0.6227
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.025 0.025
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0034 0.0131 0.0131
Schistosoma mansoni coup transcription factor 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.003 0.01 0.01
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.01 0.01
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0055 0.0055
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0055 0.0055
Onchocerca volvulus 0.1333 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0055 0.0055
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0567 0.0567
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0055 0.0055
Echinococcus multilocularis hexokinase 0.1333 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0055
Plasmodium falciparum hexokinase 0.1333 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.044 0.044
Loa Loa (eye worm) hexokinase 0.0412 0.3008 0.3008
Brugia malayi Pre-SET motif family protein 0.003 0.01 0.01
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0055 0.0055
Brugia malayi RNA binding protein 0.0074 0.044 0.044
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0091 0.0091
Treponema pallidum hexokinase (hxk) 0.1333 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0055 0.0055
Echinococcus multilocularis hexokinase 0.1333 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0131 0.0131
Entamoeba histolytica hexokinase 1 0.1333 1 0.5
Trypanosoma brucei hexokinase 0.1333 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.025 0.025
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0083 0.0509 0.0509
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0078 0.0467 0.2813
Schistosoma mansoni tar DNA-binding protein 0.0074 0.044 0.044
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0055 0.0055
Brugia malayi Hexokinase family protein 0.0412 0.3008 0.3008
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0055 0.0055
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.1443 0.1443
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0055 0.0055
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.01 0.01
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.025 0.025
Trypanosoma cruzi hexokinase, putative 0.1333 1 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.044 0.044
Loa Loa (eye worm) hexokinase 0.1333 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0055 0.0055
Plasmodium vivax hexokinase, putative 0.1333 1 1
Brugia malayi hexokinase type II 0.0424 0.3094 0.3094
Loa Loa (eye worm) hexokinase 0.1333 1 1
Echinococcus multilocularis hexokinase 0.1333 1 1
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0055 0.0055
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0055 0.0055
Brugia malayi hypothetical protein 0.0144 0.0967 0.0967
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0055 0.0055
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0055 0.0055
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0083 0.0509 0.0509
Onchocerca volvulus 0.1333 1 1
Brugia malayi nuclear receptor NHR-88 0.0024 0.0055 0.0055
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0055 0.0055

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human 5HT2B receptor expressed in CHO cells assessed as intracellular cAMP formation by RIA ChEMBL. 20170099
Activity (functional) Antagonist activity at human 5HT2B receptor expressed in CHO cells assessed as intracellular cAMP formation by RIA ChEMBL. 20170099
IC50 (functional) = 380 nM Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA ChEMBL. 20170099
Imax (functional) = 75 % Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA relative to serotonin ChEMBL. 20170099
Ki (binding) = 48.7 nM Displacement of [3H]LSD from human 5HT6 receptor by scintillation counting ChEMBL. 20170099
Ki (binding) > 3300 nM Displacement of [3H]5HT from human 5HT2B receptor expressed in CHO cells by scintillation counting ChEMBL. 20170099

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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