Detailed information for compound 280438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.126 | Formula: C10H12BrN3
  • H donors: 0 H acceptors: 1 LogP: 0.96 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cn1)CC1=NCCN1C
  • InChi: 1S/C10H12BrN3/c1-14-5-4-12-10(14)6-8-2-3-9(11)13-7-8/h2-3,7H,4-6H2,1H3
  • InChiKey: YUUCFCKMXDJCNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 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 0.0091 0.5621 0.821
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0019 0.0206 0.0301
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.2568 0.0942
Echinococcus multilocularis glycine receptor subunit beta 0.0035 0.1431 0.2121
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0019 0.0206 0.0301
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Onchocerca volvulus 0.0107 0.6846 1
Schistosoma mansoni dihydrofolate reductase 0.0043 0.2026 0.2959
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0019 0.0206 0.0301
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0106 0.6748 0.9857
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.1061 0.0761
Brugia malayi Cation transporter family protein 0.0107 0.6846 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Echinococcus multilocularis nAChR subunit 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0035 0.1431 0.2121
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0019 0.0206 0.0301
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0043 0.2026 0.0466
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0035 0.1431 0.2121
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0043 0.2026 0.2649
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.1795 0.152
Loa Loa (eye worm) hypothetical protein 0.0107 0.6846 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0149 1 0.5
Brugia malayi thymidylate synthase 0.0106 0.6748 0.9857
Echinococcus multilocularis dihydrofolate reductase 0.0043 0.2026 0.3002
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0035 0.1431 0.2091
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0035 0.1431 0.2091
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) ACC-1 protein 0.0035 0.1431 0.2091
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0035 0.1431 0.2121
Brugia malayi Dihydrofolate reductase 0.0043 0.2026 0.2959
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0035 0.1431 0.2121
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Loa Loa (eye worm) thymidylate synthase 0.0106 0.6748 0.9857
Loa Loa (eye worm) LGC-31 protein 0.0035 0.1431 0.2091
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0035 0.1431 0.2091
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Echinococcus multilocularis nAChR subunit 0.0019 0.0206 0.0305
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0035 0.1431 0.2091
Echinococcus granulosus nAChR subunit 0.0035 0.1431 0.2121
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0149 1 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0035 0.1431 0.2121
Brugia malayi Cation transporter family protein 0.0035 0.1431 0.2091
Brugia malayi hypothetical protein 0.005 0.2568 0.3751
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0035 0.1431 0.2091
Brugia malayi dihydrofolate reductase family protein 0.0043 0.2026 0.2959
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Onchocerca volvulus 0.0019 0.0206 0.0301
Echinococcus granulosus glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Echinococcus granulosus glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Echinococcus multilocularis glycine receptor subunit beta 0.0035 0.1431 0.2121
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0035 0.1431 0.2091
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.1795 0.152
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0206 0.0301
Brugia malayi Cation transporter family protein 0.0035 0.1431 0.2091
Echinococcus granulosus dihydrofolate reductase 0.0043 0.2026 0.3002
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0106 0.6748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0035 0.1431 0.2091
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0035 0.1431 0.2121
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.003 0.1061 0.155
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0035 0.1431 0.2091
Echinococcus granulosus glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0149 1 0.5
Echinococcus granulosus thymidylate synthase 0.0106 0.6748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Loa Loa (eye worm) ACC-1 protein 0.0035 0.1431 0.2091
Onchocerca volvulus 0.0107 0.6846 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0106 0.6748 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0149 1 1
Onchocerca volvulus 0.0019 0.0206 0.0301
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Schistosoma mansoni neurotransmitter gated ion channel 0.0019 0.0206 0.0301
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Echinococcus granulosus dna polymerase kappa 0.004 0.1795 0.266
Brugia malayi polk-prov protein 0.003 0.1061 0.155
Onchocerca volvulus 0.0106 0.6748 0.9857
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0035 0.1431 0.2121
Trypanosoma brucei unspecified product 0.0034 0.131 0.1019
Mycobacterium ulcerans thymidylate synthase 0.0106 0.6748 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0035 0.1431 0.2121
Onchocerca volvulus 0.0035 0.1431 0.2091
Trichomonas vaginalis conserved hypothetical protein 0.005 0.2568 1
Mycobacterium tuberculosis Hypothetical protein 0.005 0.2568 0.3492
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0035 0.1431 0.2091
Echinococcus multilocularis thymidylate synthase 0.0106 0.6748 1
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Echinococcus granulosus glycine receptor subunit beta 0.0035 0.1431 0.2121
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0107 0.6846 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0107 0.6846 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0035 0.1431 0.2121
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0035 0.1431 0.2091
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0035 0.1431 0.2121
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.1795 0.152
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0149 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0107 0.6846 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0035 0.1431 0.2121
Onchocerca volvulus 0.0107 0.6846 1
Onchocerca volvulus 0.0035 0.1431 0.2091
Loa Loa (eye worm) dihydrofolate reductase 0.0043 0.2026 0.2959
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0206 0.0301
Brugia malayi excitatory GABA receptor EXP-1A 0.0035 0.1431 0.2091
Echinococcus granulosus nAChR subunit 0.0019 0.0206 0.0305
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0035 0.1431 0.2091
Giardia lamblia DINP protein human, muc B family 0.0021 0.0324 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0035 0.1431 0.2091
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0035 0.1431 0.2091
Entamoeba histolytica hypothetical protein 0.0019 0.0206 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.131 0.1019
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0035 0.1431 0.2121
Onchocerca volvulus 0.0035 0.1431 0.2091
Schistosoma mansoni nAChR subunit 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0019 0.0206 0.0301
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Echinococcus multilocularis dna polymerase kappa 0.004 0.1795 0.266
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0035 0.1431 0.2091
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.1061 0.0761
Onchocerca volvulus Putative nachr subunit 0.0035 0.1431 0.2091
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0035 0.1431 0.2091
Chlamydia trachomatis dihydrofolate reductase 0.0043 0.2026 0.5
Loa Loa (eye worm) GABA receptor subunit 0.0019 0.0206 0.0301
Echinococcus granulosus glycine receptor subunit beta 0.0035 0.1431 0.2121
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091
Loa Loa (eye worm) hypothetical protein 0.0035 0.1431 0.2091

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.3 nM Affinity at alpha4-beta2 nACh receptors in rat brain (minus cerebellum) homogenates. ChEMBL. 12639569
Ki (binding) = 7.3 nM Affinity at alpha4-beta2 nACh receptors in rat brain (minus cerebellum) homogenates. ChEMBL. 12639569

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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