Detailed information for compound 346158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.594 | Formula: C25H28N6OS
  • H donors: 0 H acceptors: 2 LogP: 2.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c(C1)sc1c2c(=O)n(cn1)CCN1CCN(CC1)c1nccc2c1cccc2
  • InChi: 1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
  • InChiKey: PEZLPONMALCRDP-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 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (5HT) receptor 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 AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.3205 1 1
Schistosoma mansoni hypothetical protein 0.0505 0.1084 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.0694 0.0694
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.3205 1 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.0694 0.0694
Trypanosoma brucei RNA helicase, putative 0.0505 0.1084 0.5
Schistosoma mansoni amine GPCR 0.043 0.0835 0.7707
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0387 0.0694 0.6401
Loa Loa (eye worm) hypothetical protein 0.0752 0.1899 0.1899
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0847 0.2214 1
Loa Loa (eye worm) hypothetical protein 0.3205 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0847 0.2214 0.1633
Loa Loa (eye worm) hypothetical protein 0.0821 0.2126 0.2126
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0847 0.2214 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Functional activity in [35S]GTPgammaS assay for 5HT1A receptor ChEMBL. 16219465
Activity (functional) 0 Functional activity in in FLIPR assay for 5HT1B receptor ChEMBL. 16219465
Emax (functional) = 10 % Intrinsic activity for 5HT1A receptor in [35S]GTPgammaS assay ChEMBL. 16219465
Emax (functional) = 10 % Intrinsic activity for 5HT1A receptor in [35S]GTPgammaS assay ChEMBL. 16219465
Emax (functional) = 20 % Intrinsic activity for 5HT1B receptor in FLIPR assay ChEMBL. 16219465
Emax (functional) = 20 % Intrinsic activity for 5HT1B receptor in FLIPR assay ChEMBL. 16219465
Ki (functional) = 0.5 nM Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR ChEMBL. 16219465
Ki (functional) = 0.5 nM Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR ChEMBL. 16219465
Ki (functional) = 0.7 nM Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor ChEMBL. 16219465
Ki (functional) = 0.7 nM Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor ChEMBL. 16219465
Ki (binding) = 41.1 nM Inhibitory activity against Adrenergic alpha1 receptor ChEMBL. 16219465
Ki (binding) = 41.1 nM Inhibitory activity against Adrenergic alpha1 receptor ChEMBL. 16219465

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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