Detailed information for compound 1824495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.616 | Formula: C21H38N4O3S
  • H donors: 0 H acceptors: 3 LogP: 1.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(C1)CCN(CC2)S(=O)(=O)C(C)C)N1CCCN(CC1)C1CCC1
  • InChi: 1S/C21H38N4O3S/c1-18(2)29(27,28)25-13-8-21(9-14-25)7-12-24(17-21)20(26)23-11-4-10-22(15-16-23)19-5-3-6-19/h18-19H,3-17H2,1-2H3
  • InChiKey: BNEMFTSNVXZPSV-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 histamine receptor H3 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Echinococcus multilocularis glycine receptor subunit beta 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0148 0.0943 0.0943
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0148 0.0943 0.0943
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus multilocularis carboxylesterase 5A 0.0287 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0148 0.0943 0.0943
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0148 0.0943 0.0943
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Echinococcus granulosus nAChR subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0148 0.0943 0.0943
Echinococcus multilocularis nAChR subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) ACC-1 protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0148 0.0943 0.0943
Onchocerca volvulus Putative nachr subunit 0.0148 0.0943 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0148 0.0943 0.0943
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) ACC-1 protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus multilocularis acetylcholinesterase 0.0287 1 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0148 0.0943 0.0943
Echinococcus granulosus carboxylesterase 5A 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Echinococcus granulosus acetylcholinesterase 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 1 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Onchocerca volvulus 0.0148 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0148 0.0943 0.0943
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Echinococcus granulosus glycine receptor subunit beta 0.0148 0.0943 0.0943
Echinococcus granulosus glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Echinococcus granulosus glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0148 0.0943 0.0943
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0148 0.0943 0.0943
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0148 0.0943 0.0943
Loa Loa (eye worm) carboxylesterase 0.0287 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0148 0.0943 0.0943
Echinococcus multilocularis glycine receptor subunit beta 0.0148 0.0943 0.0943
Loa Loa (eye worm) LGC-31 protein 0.0148 0.0943 0.0943
Schistosoma mansoni nAChR subunit 0.0148 0.0943 0.0943
Echinococcus granulosus glycine receptor subunit alpha 1 0.0148 0.0943 0.0943
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0148 0.0943 0.0943
Echinococcus granulosus acetylcholinesterase 0.0287 1 1
Echinococcus multilocularis acetylcholinesterase 0.0287 1 1
Brugia malayi Carboxylesterase family protein 0.0287 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 20 microL/min/mg Intrinsic clearance in human liver microsomes ChEMBL. 24410637
IC50 (functional) = 3.2 nM Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay ChEMBL. 24410637
IC50 (binding) > 33 uM Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis ChEMBL. 24410637

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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