Detailed information for compound 1633682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.817 | Formula: C37H48N6O
  • H donors: 2 H acceptors: 3 LogP: 7.79 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)c1nc2ccccc2c(c1C)C(=O)NCCCCCCCCNc1c2CCCCc2nc2c1cccc2
  • InChi: 1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44)
  • InChiKey: JAHLECOUHIQGMD-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
Rattus norvegicus Serotonin 3a (5-HT3a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 489 aa 31.3 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 26.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Serotonin 3a (5-HT3a) receptor   483 aa 464 aa 24.8 %
Brugia malayi Cation transporter family protein Serotonin 3a (5-HT3a) receptor   483 aa 507 aa 28.2 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 473 aa 27.5 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Serotonin 3a (5-HT3a) receptor   483 aa 541 aa 25.5 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Serotonin 3a (5-HT3a) receptor   483 aa 445 aa 25.4 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Serotonin 3a (5-HT3a) receptor   483 aa 388 aa 21.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 463 aa 26.8 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 470 aa 26.8 %
Onchocerca volvulus Putative zinc finger protein Serotonin 3a (5-HT3a) receptor   483 aa 489 aa 25.8 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Serotonin 3a (5-HT3a) receptor   483 aa 490 aa 31.0 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 470 aa 27.7 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 505 aa 21.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 465 aa 27.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 482 aa 25.1 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 452 aa 29.2 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 484 aa 26.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Serotonin 3a (5-HT3a) receptor   483 aa 465 aa 27.3 %
Echinococcus multilocularis nAChR subunit Serotonin 3a (5-HT3a) receptor   483 aa 495 aa 24.2 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 461 aa 24.3 %
Onchocerca volvulus Large subunit GTPase 1 homolog Serotonin 3a (5-HT3a) receptor   483 aa 394 aa 19.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Serotonin 3a (5-HT3a) receptor   483 aa 514 aa 23.2 %
Onchocerca volvulus Serotonin 3a (5-HT3a) receptor   483 aa 477 aa 26.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Serotonin 3a (5-HT3a) receptor   483 aa 482 aa 23.9 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Serotonin 3a (5-HT3a) receptor   483 aa 387 aa 25.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Serotonin 3a (5-HT3a) receptor   483 aa 503 aa 22.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Serotonin 3a (5-HT3a) receptor   483 aa 445 aa 25.6 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 26.9 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-9-II precursor, putative Serotonin 3a (5-HT3a) receptor   483 aa 457 aa 24.7 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Serotonin 3a (5-HT3a) receptor   483 aa 478 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0045 0.1286 0.1286
Onchocerca volvulus 0.0045 0.1286 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0045 0.1286 0.1286
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0045 0.1286 0.1286
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0045 0.1286 0.1286
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0045 0.1286 0.1286
Loa Loa (eye worm) LGC-31 protein 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0045 0.1286 0.1286
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0045 0.1286 0.1286
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0045 0.1286 0.1286
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0045 0.1286 0.1286
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0045 0.1286 0.1286
Brugia malayi Cation transporter family protein 0.0045 0.1286 0.1286
Echinococcus granulosus glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0045 0.1286 0.1286
Onchocerca volvulus 0.0045 0.1286 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus granulosus glycine receptor subunit beta 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0045 0.1286 0.1286
Onchocerca volvulus 0.0045 0.1286 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0045 0.1286 0.1286
Echinococcus granulosus nAChR subunit 0.0045 0.1286 0.1286
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0045 0.1286 0.1286
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0045 0.1286 0.1286
Echinococcus granulosus glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0045 0.1286 0.1286
Onchocerca volvulus Putative nachr subunit 0.0045 0.1286 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus multilocularis glycine receptor subunit beta 0.0045 0.1286 0.1286
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0045 0.1286 0.1286
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0045 0.1286 0.1286
Brugia malayi Cation transporter family protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Loa Loa (eye worm) ACC-1 protein 0.0045 0.1286 0.1286
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus multilocularis nAChR subunit 0.0045 0.1286 0.1286
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Onchocerca volvulus 0.0045 0.1286 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) ACC-1 protein 0.0045 0.1286 0.1286
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0045 0.1286 0.1286
Echinococcus granulosus glycine receptor subunit alpha 1 0.0045 0.1286 0.1286
Onchocerca volvulus 0.0045 0.1286 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0045 0.1286 0.1286
Echinococcus granulosus glycine receptor subunit beta 0.0045 0.1286 0.1286
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0045 0.1286 0.1286
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0045 0.1286 0.1286
Brugia malayi Cation transporter family protein 0.0045 0.1286 0.1286
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0045 0.1286 0.1286
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0045 0.1286 0.1286
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0045 0.1286 0.1286
Brugia malayi excitatory GABA receptor EXP-1A 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0045 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0045 0.1286 0.1286
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0045 0.1286 0.1286
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0045 0.1286 0.1286
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Onchocerca volvulus 0.0045 0.1286 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 69 nM Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry ChEMBL. 24900351

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

No literature references available for this target.

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