Detailed information for compound 1172798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.004 | Formula: C26H31ClN4O
  • H donors: 1 H acceptors: 1 LogP: 4.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(n(c1C)C)c1ccccc1)NCCN1CCN(CC1)c1cccc(c1C)Cl
  • InChi: 1S/C26H31ClN4O/c1-19-23(27)10-7-11-24(19)31-16-14-30(15-17-31)13-12-28-26(32)22-18-25(29(3)20(22)2)21-8-5-4-6-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,32)
  • InChiKey: GOUAXPYSARUMIM-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 2C, 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 2A, G protein-coupled Starlite/ChEMBL 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_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 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Echinococcus multilocularis serotonin 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
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
Loa Loa (eye worm) norepinephrine 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) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Loa Loa (eye worm) solute carrier family 6 member 4 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
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 Sodium-dependent dopamine 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
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

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
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0504 0.8914 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0193 0.0217
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0681 0.0764
Loa Loa (eye worm) hypothetical protein 0.0073 0.0681 0.0559
Echinococcus multilocularis serotonin transporter 0.0073 0.0681 0.0764
Loa Loa (eye worm) hypothetical protein 0.0073 0.0681 0.0559
Brugia malayi hypothetical protein 0.0232 0.3713 0.3713
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0193 0.0217
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0504 0.8914 1
Echinococcus granulosus serotonin transporter 0.0073 0.0681 0.0764
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0681 0.0559
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0504 0.8914 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0193 0.0217
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Onchocerca volvulus 0.0073 0.0681 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0681 0.0559
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0681 0.0681
Echinococcus granulosus leukotriene A 4 hydrolase 0.0504 0.8914 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0193 0.0217
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0681 0.0559
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0681 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0681 0.0559
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0193 0.0193
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0193 0.0217
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0681 0.0764
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0193 0.0217
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0193 0.0217

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 49.12 cm Locomotor activity in mouse assessed as distance traveled by animal in horizontal locomotion at 25 mg/kg, po after 60 mins measured for 30 mins by spontaneous locomotor activity ChEMBL. 20637635
IC50 (binding) = 64 nM Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells ChEMBL. 20637635
IC50 (binding) = 152 nM Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells ChEMBL. 20637635
IC50 (binding) = 7096 nM Displacement of [3H]imipramine from human SERT expressed in HEK293 cells ChEMBL. 20637635
Inhibition (functional) = 210 % Antidepressant activity in mouse assessed as inhibition of mobility at 25 mg/kg, po after 60 mins by forced swim test assay 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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