Detailed information for compound 1468554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.592 | Formula: C26H29N3O3S
  • H donors: 0 H acceptors: 3 LogP: 4.09 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1cc(C)cc2c1C(=O)CC(N2S(=O)(=O)c1ccc2c(c1)cccc2)C
  • InChi: 1S/C26H29N3O3S/c1-18-14-23(28-12-10-27(3)11-13-28)26-24(15-18)29(19(2)16-25(26)30)33(31,32)22-9-8-20-6-4-5-7-21(20)17-22/h4-9,14-15,17,19H,10-13,16H2,1-3H3
  • InChiKey: NFWRARMIHODAKJ-UHFFFAOYSA-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 1A, 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 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
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 serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.034 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0478 0.0164 0.0164
Trichomonas vaginalis sphingosine kinase, putative 0.034 0 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.034 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.034 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.034 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.034 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.8733 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1023 0.0814 0.0814
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.034 0 0.5
Mycobacterium tuberculosis Conserved protein 0.8733 1 1
Plasmodium vivax diacylglycerol kinase, putative 0.034 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.034 0 0.5
Onchocerca volvulus Ceramide kinase 1 homolog 0.034 0 0.5
Leishmania major hypothetical protein, conserved 0.034 0 0.5
Onchocerca volvulus 0.034 0 0.5
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.034 0 0.5
Leishmania major diacylglycerol kinase-like protein 0.034 0 0.5
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.034 0 0.5
Leishmania major hypothetical protein, conserved 0.034 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.034 0 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.034 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.034 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.034 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.034 0 0.5
Trypanosoma brucei Sphingosine kinase 0.034 0 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.034 0 0.5
Trypanosoma cruzi Sphingosine kinase 0.034 0 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.034 0 0.5
Trichomonas vaginalis bmru protein, putative 0.034 0 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.034 0 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.034 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0478 0.0164 0.0164
Mycobacterium ulcerans hypothetical protein 0.8733 1 1
Loa Loa (eye worm) hypothetical protein 0.8733 1 1
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.034 0 0.5
Leishmania major sphingosine kinase A, B, putative 0.034 0 0.5
Schistosoma mansoni sphingosine kinase A B 0.8733 1 1
Brugia malayi Serotonin receptor 0.0579 0.0284 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0478 0.0164 0.0164
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.034 0 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.034 0 0.5
Leishmania major diacylglycerol kinase, putative 0.034 0 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.034 0 0.5
Trichomonas vaginalis bmru protein, putative 0.034 0 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.8733 1 1
Echinococcus multilocularis sphingosine kinase 1 0.8733 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.1023 0.0814 0.0814
Plasmodium falciparum diacylglycerol kinase, putative 0.034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells ChEMBL. 21190848
IC50 (binding) = 19 nM Displacement of [3H]mesulergine from human 5HT2C receptor expressed in cells ChEMBL. 21190848
IC50 (binding) = 180 nM Displacement of [3H]spiperone from human dopamine D3 receptor expressed in cells ChEMBL. 21190848
IC50 (binding) = 704 nM Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells ChEMBL. 21190848
IC50 (binding) = 1226 nM Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells ChEMBL. 21190848
IC50 (binding) = 1784 nM Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells ChEMBL. 21190848
IC50 (binding) > 10000 nM Displacement of [3H]LSD from human 5HT7 receptor expressed in cells ChEMBL. 21190848
IC50 (binding) > 10000 nM Displacement of [3H]spiperone from human dopamine D4 receptor expressed in cells ChEMBL. 21190848

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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