Detailed information for compound 153674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.52 | Formula: C22H26N2OS
  • H donors: 0 H acceptors: 0 LogP: 3.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CC1C[C@H]2[C@H](O1)c1ccccc1Sc1c2cccc1
  • InChi: 1S/C22H26N2OS/c1-23-10-12-24(13-11-23)15-16-14-19-17-6-2-4-8-20(17)26-21-9-5-3-7-18(21)22(19)25-16/h2-9,16,19,22H,10-15H2,1H3/t16?,19-,22-/m1/s1
  • InChiKey: DYRUSALPYKCZDY-RYLMWKJUSA-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 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, 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
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
Loa Loa (eye worm) hypothetical protein 0.0093 0.0595 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0063 0.0323 1
Mycobacterium ulcerans isopentenyl pyrophosphate isomerase 0.0396 0.3413 0.3413
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0323 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0063 0.0323 0.5
Plasmodium falciparum esterase, putative 0.0063 0.0323 0.5
Treponema pallidum hypothetical protein 0.1105 1 0.5
Entamoeba histolytica isopentenyl-diphosphate delta-isomerase, putative 0.0396 0.3413 1
Brugia malayi Cytochrome P450 family protein 0.0061 0.0296 0.0595
Leishmania major monoglyceride lipase, putative 0.0063 0.0323 0.0946
Mycobacterium ulcerans lysophospholipase 0.0063 0.0323 0.0323
Plasmodium vivax PST-A protein 0.0063 0.0323 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0093 0.0595 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0063 0.0323 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0093 0.0595 0.5
Plasmodium falciparum lysophospholipase, putative 0.0063 0.0323 0.5
Brugia malayi amidase 0.0093 0.0595 0.1195
Trypanosoma brucei monoglyceride lipase, putative 0.0063 0.0323 0.0946
Mycobacterium ulcerans hypothetical protein 0.0063 0.0323 0.0323
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.0323 0.5
Plasmodium falciparum lysophospholipase, putative 0.0063 0.0323 0.5
Trypanosoma brucei isopentenyl-diphosphate delta-isomerase (type II) 0.0396 0.3413 1
Brugia malayi Serotonin receptor 0.0564 0.4976 1
Schistosoma mansoni amidase 0.0093 0.0595 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0296 0.4977
Plasmodium falciparum lysophospholipase, putative 0.0063 0.0323 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0063 0.0323 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0063 0.0323 0.0946
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.1105 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0093 0.0595 0.5
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.1105 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0063 0.0323 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0093 0.0595 0.5
Leishmania major isopentenyl-diphosphate delta-isomerase, putative,isomerase, putative 0.0396 0.3413 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0063 0.0323 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0093 0.0595 0.5
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD1 0.0396 0.3413 0.3413
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0063 0.0323 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.2 nM Ability to displace [3H]-pyrilamine from human cloned histamine H1 receptor expressed in CHO cells ChEMBL. 15125929
Ki (binding) = 1.2 nM Ability to displace [3H]-pyrilamine from human cloned histamine H1 receptor expressed in CHO cells ChEMBL. 15125929
Ki (binding) = 17.3 nM Ability to displace [125I]-R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells ChEMBL. 15125929
Ki (binding) = 17.3 nM Ability to displace [125I]-R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells ChEMBL. 15125929
Ki (binding) = 120 nM Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells ChEMBL. 15125929
Ki (binding) = 120 nM Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells ChEMBL. 15125929

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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