Detailed information for compound 113715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.531 | Formula: C25H30N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1N1CCN(CC1)CCCCC12CCCc3c2c(NC1=O)ccc3
  • InChi: 1S/C25H30N4O3/c30-24-25(13-6-8-19-7-5-9-20(26-24)23(19)25)12-3-4-14-27-15-17-28(18-16-27)21-10-1-2-11-22(21)29(31)32/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H,26,30)
  • InChiKey: APZGUZGUBUKLKQ-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 7, adenylate cyclase-coupled Starlite/ChEMBL References
Rattus norvegicus Serotonin 2 (5-HT2) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Serotonin 2 (5-HT2) receptor   460 aa 417 aa 21.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2 (5-HT2) receptor   460 aa 405 aa 31.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2 (5-HT2) receptor   460 aa 427 aa 28.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 409 aa 21.8 %
Echinococcus granulosus g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 412 aa 19.7 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2 (5-HT2) receptor   460 aa 412 aa 19.9 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2 (5-HT2) receptor   460 aa 408 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.672 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1135 0.1074 0.1074
Echinococcus granulosus carboxylesterase 5A 0.672 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.1135 0.1074 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1135 0.1074 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.1135 0.1074 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.1135 0.1074 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.1135 0.1074 0.1074
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1135 0.1074 0.1074
Echinococcus multilocularis neuroligin 0.1135 0.1074 0.1074
Loa Loa (eye worm) carboxylesterase 0.672 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.1135 0.1074 0.1074
Echinococcus granulosus BC026374 protein S09 family 0.1135 0.1074 0.1074
Onchocerca volvulus 0.1135 0.1074 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.672 1 1
Echinococcus granulosus acetylcholinesterase 0.672 1 1
Brugia malayi Carboxylesterase family protein 0.672 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1135 0.1074 0.5
Echinococcus multilocularis carboxylesterase 5A 0.672 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1135 0.1074 0.5
Schistosoma mansoni gliotactin 0.1135 0.1074 0.1074
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1135 0.1074 0.1074
Echinococcus multilocularis acetylcholinesterase 0.672 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.1135 0.1074 0.1074
Echinococcus granulosus neuroligin 0.1135 0.1074 0.1074
Schistosoma mansoni BC026374 protein (S09 family) 0.1135 0.1074 0.1074
Onchocerca volvulus 0.1135 0.1074 0.5
Loa Loa (eye worm) hypothetical protein 0.672 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.1135 0.1074 0.1074
Onchocerca volvulus 0.1135 0.1074 0.5
Onchocerca volvulus 0.1135 0.1074 0.5
Echinococcus multilocularis acetylcholinesterase 0.672 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1135 0.1074 0.1074
Echinococcus granulosus acetylcholinesterase 0.672 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.672 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1135 0.1074 0.1074
Schistosoma mansoni acetylcholinesterase 0.1135 0.1074 0.1074
Onchocerca volvulus 0.1135 0.1074 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.62 Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]-5-CT as radioligand ChEMBL. 12014957
Ki (binding) = -7.34 In vitro binding affinity to 5-hydroxytryptamine 2 receptor of rat cerebral cortex membranes using [3H]-ketanserin as the radioligand ChEMBL. 12014957
Log Ki (binding) = 7.34 In vitro binding affinity to 5-hydroxytryptamine 2 receptor of rat cerebral cortex membranes using [3H]-ketanserin as the radioligand ChEMBL. 12014957
Log Ki (binding) = 7.62 Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]-5-CT as radioligand ChEMBL. 12014957

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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