Detailed information for compound 1169755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.622 | Formula: C26H40N4O
  • H donors: 1 H acceptors: 1 LogP: 4.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(n(c1C)C)C(C)(C)C)NCCCN1CCN(CC1)c1cccc(c1C)C
  • InChi: 1S/C26H40N4O/c1-19-10-8-11-23(20(19)2)30-16-14-29(15-17-30)13-9-12-27-25(31)22-18-24(26(4,5)6)28(7)21(22)3/h8,10-11,18H,9,12-17H2,1-7H3,(H,27,31)
  • InChiKey: JIMTYJXUIMFECK-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 solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 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
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Schistosoma mansoni norepinephrine/norepinephrine transporter 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
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis serotonin transporter 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Loa Loa (eye worm) hypothetical protein 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:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Echinococcus granulosus serotonin transporter 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
Loa Loa (eye worm) norepinephrine transporter 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.01 0.01
Schistosoma mansoni ran 0.0021 0.01 0.01
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0316 0.3701 0.3701
Loa Loa (eye worm) hypothetical protein 0.0073 0.0739 0.2121
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0189 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0125 0.0042
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0125 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0125 0.0042
Schistosoma mansoni hypothetical protein 0.0298 0.3485 0.3485
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0516 0.6148 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0189 1
Echinococcus granulosus serotonin transporter 0.0073 0.0739 0.2121
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0739 0.2121
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0739 0.0739
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.01 0.0286
Schistosoma mansoni hypothetical protein 0.0184 0.209 0.209
Onchocerca volvulus 0.0073 0.0739 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0832 1 1
Echinococcus granulosus snurportin 1 0.0298 0.3485 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0739 0.5
Schistosoma mansoni hypothetical protein 0.0184 0.209 0.209
Schistosoma mansoni ran 0.0021 0.01 0.01
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0832 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0739 0.0739
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.01 0.0286
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0012 0 0.5
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0316 0.3701 0.3637
Brugia malayi MH2 domain containing protein 0.0116 0.1259 0.1881
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0739 0.1104
Plasmodium vivax importin-beta 2, putative 0.0028 0.0189 0.0189
Brugia malayi RNA, U transporter 1 0.0079 0.0818 0.1221
Brugia malayi Importin beta-1 subunit 0.0028 0.0189 0.0283
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0316 0.3701 0.3637
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1259 0.3613
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0189 0.0189
Echinococcus granulosus geminin 0.0184 0.209 0.5997
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.3485 1
Echinococcus multilocularis snurportin 1 0.0298 0.3485 1
Entamoeba histolytica hypothetical protein 0.0023 0.0125 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.01 0.0286
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.01 0.01
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0073 0.0739 0.2121
Loa Loa (eye worm) hypothetical protein 0.0073 0.0739 0.2121
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0189 0.0544
Brugia malayi Serotonin receptor 0.0561 0.6696 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0832 1 1
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0739 0.2121
Plasmodium falciparum importin beta, putative 0.0028 0.0189 0.0189
Echinococcus granulosus importin subunit beta 1 0.0028 0.0189 0.0544
Echinococcus multilocularis geminin 0.0184 0.209 0.5997
Toxoplasma gondii cathepsin CPC1 0.0832 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0832 1 1
Toxoplasma gondii cathepsin CPC2 0.0316 0.3701 0.3701
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0739 0.2121
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0125 0.0042
Giardia lamblia Encystation-specific protease 0.0316 0.3701 0.3637
Schistosoma mansoni importin beta-1 0.0028 0.0189 0.0189
Toxoplasma gondii preprocathepsin c precursor, putative 0.0832 1 1
Leishmania major importin beta-1 subunit, putative 0.0023 0.0125 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.01 0.0149
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0316 0.3701 0.3701
Loa Loa (eye worm) hypothetical protein 0.0028 0.0189 0.0544
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0832 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1259 0.3613
Echinococcus multilocularis serotonin transporter 0.0073 0.0739 0.2121

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 252 nM Displacement of [3H]imipramine from human SERT expressed in HEK293 cells ChEMBL. 20637635
IC50 (binding) = 386 nM Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells ChEMBL. 20637635
IC50 (binding) = 1145 nM Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells ChEMBL. 20637635

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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