Detailed information for compound 973776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.542 | Formula: C26H30N4O2
  • H donors: 0 H acceptors: 2 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1C(=O)COc2c1cccc2CCN1CCN(CC1)c1cccc2c1ccc(n2)C
  • InChi: 1S/C26H30N4O2/c1-3-30-24-9-4-6-20(26(24)32-18-25(30)31)12-13-28-14-16-29(17-15-28)23-8-5-7-22-21(23)11-10-19(2)27-22/h4-11H,3,12-18H2,1-2H3
  • InChiKey: XWFYCUBZTUUOJK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor 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 japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
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
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0387 0.1401 0.4254
Loa Loa (eye worm) hypothetical protein 0.0073 0.0127 0.0353
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0796 0.3062 0.4928
Entamoeba histolytica hypothetical protein 0.0053 0.0047 0.5
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0127 0.0353
Echinococcus multilocularis serotonin receptor 0.0177 0.0549 0.0868
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.157 0.6202 1
Schistosoma mansoni amine oxidase 0.0295 0.1029 0.3299
Trypanosoma brucei C-8 sterol isomerase, putative 0.0745 0.2853 0.5
Loa Loa (eye worm) hypothetical protein 0.0295 0.1029 0.3115
Echinococcus granulosus geminin 0.0166 0.0503 0.0794
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0295 0.1029 0.3299
Echinococcus multilocularis serotonin receptor 0.0177 0.0549 0.0868
Entamoeba histolytica SWIRM domain protein 0.0053 0.0047 0.5
Loa Loa (eye worm) hypothetical protein 0.0796 0.3062 0.9339
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0295 0.1029 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0047 0.0108
Brugia malayi amine oxidase, flavin-containing family protein 0.0349 0.1245 0.3776
Toxoplasma gondii histone lysine-specific demethylase 0.0295 0.1029 1
Giardia lamblia hypothetical protein 0.0053 0.0047 0.5
Schistosoma mansoni amine oxidase 0.0295 0.1029 0.3299
Echinococcus granulosus lysine specific histone demethylase 1A 0.0295 0.1029 0.1644
Echinococcus granulosus tm gpcr rhodopsin 0.157 0.6202 1
Leishmania major C-8 sterol isomerase-like protein 0.0745 0.2853 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0295 0.1029 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.0549 0.1645
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0295 0.1029 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0295 0.1029 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0127 0.0353
Plasmodium falciparum protoporphyrinogen oxidase 0.0295 0.1029 0.5
Loa Loa (eye worm) hypothetical protein 0.0796 0.3062 0.9339
Chlamydia trachomatis protoporphyrinogen oxidase 0.0295 0.1029 0.5
Echinococcus multilocularis 0.0295 0.1029 0.1644
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0127 0.0353
Plasmodium vivax hypothetical protein, conserved 0.0295 0.1029 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.1401 0.4254
Brugia malayi SWIRM domain containing protein 0.0053 0.0047 0.0108
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0796 0.3062 1
Schistosoma mansoni hypothetical protein 0.0166 0.0503 0.1565
Echinococcus multilocularis protoporphyrinogen oxidase 0.0295 0.1029 0.1644
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0295 0.1029 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0127 0.0326
Schistosoma mansoni SWI/SNF complex-related 0.0053 0.0047 0.0061
Brugia malayi SWIRM domain containing protein 0.085 0.3278 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0387 0.1401 0.4525
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0745 0.2853 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0745 0.2853 0.8698
Loa Loa (eye worm) hypothetical protein 0.085 0.3278 1
Plasmodium vivax hypothetical protein, conserved 0.0295 0.1029 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.1401 0.4254
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0127 0.0353
Brugia malayi hypothetical protein 0.0295 0.1029 0.3115
Echinococcus granulosus lysine specific histone demethylase 1A 0.0796 0.3062 0.4928
Echinococcus multilocularis serotonin transporter 0.0073 0.0127 0.0186
Loa Loa (eye worm) hypothetical protein 0.0295 0.1029 0.3115
Loa Loa (eye worm) hypothetical protein 0.0342 0.122 0.37
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0295 0.1029 0.5
Entamoeba histolytica SWIRM domain protein 0.0053 0.0047 0.5
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0053 0.0047 0.0057
Loa Loa (eye worm) hypothetical protein 0.0349 0.1245 0.3776
Schistosoma mansoni hypothetical protein 0.0166 0.0503 0.1565
Loa Loa (eye worm) hypothetical protein 0.0381 0.1376 0.4175
Echinococcus granulosus biogenic amine 5HT receptor 0.0177 0.0549 0.0868
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0047 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2506 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2211 0.8802 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0127 0.5
Echinococcus multilocularis geminin 0.0166 0.0503 0.0794
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0053 0.0047 0.0057
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0127 0.0326
Loa Loa (eye worm) hypothetical protein 0.0177 0.0549 0.1645
Echinococcus granulosus serotonin transporter 0.0073 0.0127 0.0186
Schistosoma mansoni biogenic amine (5HT) receptor 0.0177 0.0549 0.1716
Loa Loa (eye worm) hypothetical protein 0.0745 0.2853 0.8698
Onchocerca volvulus 0.085 0.3278 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0047 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0127 0.0353
Loa Loa (eye worm) hypothetical protein 0.0073 0.0127 0.0353

Activities

Activity type Activity value Assay description Source Reference
Intrinsic activity (functional) = 0 Intrinsic activity at human 5HT1B receptor assessed as [35S]GTPgammaS binding by scintillation proximity assay relative to 5-HT ChEMBL. 19286377
Intrinsic activity (functional) = 0 Intrinsic activity at human HT1D receptor assessed as [35S]GTPgammaS binding by scintillation proximity assay relative to 5-HT ChEMBL. 19286377
Intrinsic activity (functional) = 0.3 Intrinsic activity at human 5HT1A receptor assessed as [35S]GTPgammaS binding by scintillation proximity assay relative to 5-HT ChEMBL. 19286377
Ki (binding) = 5.1 Displacement of [3H]dofetilide human ERG expressed in CHO cells ChEMBL. 19286377
Ki (binding) = 7.7 Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells ChEMBL. 19286377
Ki (functional) = 8.4 Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT ChEMBL. 19286377
Ki (functional) = 9.7 Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT ChEMBL. 19286377
Ki (functional) = 9.9 Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT ChEMBL. 19286377

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.