Detailed information for compound 1664116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.996 | Formula: C24H24ClN5O5S
  • H donors: 1 H acceptors: 5 LogP: 4.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CN(Cc1ccc(s1)[N+](=O)[O-])CC1CCN(C1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C24H24ClN5O5S/c25-19-3-1-17(2-4-19)13-27(16-22-9-10-23(36-22)30(34)35)14-18-11-12-28(15-18)24(31)26-20-5-7-21(8-6-20)29(32)33/h1-10,18H,11-16H2,(H,26,31)
  • InChiKey: KMSNBRJIQXKXEE-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 nuclear receptor subfamily 1, group D, member 1 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
Echinococcus granulosus nAChR subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0018 0.0332 0.0332
Echinococcus granulosus glycine receptor subunit beta 0.0039 0.1561 0.1561
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Echinococcus granulosus glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0039 0.1561 0.1561
Onchocerca volvulus 0.0039 0.1561 0.1561
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Brugia malayi hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0039 0.1561 0.1561
Echinococcus multilocularis nAChR subunit 0.0039 0.1561 0.1561
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0039 0.1561 0.1561
Echinococcus multilocularis glycine receptor subunit beta 0.0039 0.1561 0.1561
Brugia malayi hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Brugia malayi hypothetical protein 0.0018 0.0332 0.0332
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0018 0.0332 0.0332
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0018 0.0332 0.0332
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Brugia malayi hypothetical protein 0.0018 0.0332 0.0332
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0018 0.0332 0.0332
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) LGC-31 protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) acetylcholine receptor protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Echinococcus multilocularis glycine receptor subunit beta 0.0039 0.1561 0.1561
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0039 0.1561 0.1561
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0018 0.0332 0.0332
Echinococcus granulosus vesicular acetylcholine transporter 0.0182 1 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Echinococcus multilocularis vesicular acetylcholine transporter 0.0182 1 1
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0018 0.0332 0.0332
Onchocerca volvulus 0.0018 0.0332 0.0332
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) GABA receptor subunit 0.0021 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0039 0.1561 0.1561
Brugia malayi excitatory GABA receptor EXP-1A 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Onchocerca volvulus 0.0018 0.0332 0.0332
Echinococcus granulosus nAChR subunit 0.0021 0.0509 0.0509
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0021 0.0509 0.0509
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0039 0.1561 0.1561
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Entamoeba histolytica hypothetical protein 0.0021 0.0509 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0021 0.0509 0.0509
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0039 0.1561 0.1561
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0039 0.1561 0.1561
Onchocerca volvulus 0.0018 0.0332 0.0332
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0018 0.0332 0.0332
Onchocerca volvulus 0.0021 0.0509 0.0509
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Schistosoma mansoni neurotransmitter gated ion channel 0.0018 0.0332 0.0332
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Schistosoma mansoni neurotransmitter gated ion channel 0.0018 0.0332 0.0332
Loa Loa (eye worm) ACC-1 protein 0.0039 0.1561 0.1561
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0018 0.0332 0.0332
Echinococcus granulosus glycine receptor subunit beta 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Schistosoma mansoni neurotransmitter gated ion channel 0.0021 0.0509 0.0509
Brugia malayi Cation transporter family protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0039 0.1561 0.1561
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0018 0.0332 0.0332
Onchocerca volvulus 0.0039 0.1561 0.1561
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0021 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0021 0.0509 0.0509
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Echinococcus granulosus glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Brugia malayi hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Onchocerca volvulus 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Brugia malayi Cation transporter family protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0182 1 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0021 0.0509 0.0509
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Brugia malayi Cation transporter family protein 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus multilocularis nAChR subunit 0.0021 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0021 0.0509 0.0509
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0039 0.1561 0.1561
Schistosoma mansoni nAChR subunit 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0018 0.0332 0.0332
Schistosoma mansoni nAChR subunit 0.0018 0.0332 0.0332
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0039 0.1561 0.1561
Schistosoma mansoni acetylcholine receptor-related 0.0018 0.0332 0.0332
Schistosoma mansoni acetylcholine receptor subunit beta 0.0018 0.0332 0.0332
Onchocerca volvulus 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Echinococcus granulosus glycine receptor subunit alpha 1 0.0039 0.1561 0.1561
Loa Loa (eye worm) hypothetical protein 0.0039 0.1561 0.1561
Onchocerca volvulus 0.0039 0.1561 0.1561
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0039 0.1561 0.1561
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0039 0.1561 0.1561
Onchocerca volvulus 0.0021 0.0509 0.0509
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0039 0.1561 0.1561
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0039 0.1561 0.1561
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0182 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0182 1 1
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0018 0.0332 0.0332
Loa Loa (eye worm) ACC-1 protein 0.0039 0.1561 0.1561
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0021 0.0509 0.0509
Onchocerca volvulus 0.0039 0.1561 0.1561
Onchocerca volvulus Putative nachr subunit 0.0039 0.1561 0.1561

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.4 uM Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay ChEMBL. 22633688
Ratio (functional) = 0.37 Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription at 10 uM after 24 hrs by dual-Glo luciferase assay relative to control ChEMBL. 22633688

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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