Detailed information for compound 1640241

Basic information

Technical information
  • TDR Targets ID: 1640241
  • Name: N-[4-[5-[3-(azepan-1-yl)propylamino]-1,3,4-ox adiazol-2-yl]phenyl]-2-fluorobenzamide
  • MW: 437.51 | Formula: C24H28FN5O2
  • H donors: 2 H acceptors: 3 LogP: 4.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)c1nnc(o1)NCCCN1CCCCCC1
  • InChi: 1S/C24H28FN5O2/c25-21-9-4-3-8-20(21)22(31)27-19-12-10-18(11-13-19)23-28-29-24(32-23)26-14-7-17-30-15-5-1-2-6-16-30/h3-4,8-13H,1-2,5-7,14-17H2,(H,26,29)(H,27,31)
  • InChiKey: RVBJTTMGDQOZRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[5-[3-(azepan-1-yl)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-2-fluoro-benzamide
  • N-[4-[5-[3-(1-azepanyl)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-2-fluorobenzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0034 0.2847 0.2847
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0751 0.0751
Echinococcus multilocularis proteinase inhibitor I25, cystatin 0.0034 0.2847 0.7221
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0751 0.0751
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0751 0.0751
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Echinococcus granulosus proteinase inhibitor I25 cystatin 0.0034 0.2847 0.7221
Loa Loa (eye worm) hypothetical protein 0.0034 0.2847 0.2847
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0009 0.0076 0.0076
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3625 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0519 0.1316
Onchocerca volvulus 0.0015 0.0751 0.0751
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0076 0.0076
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0015 0.0751 0.0751
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0519 0.1316
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0751 0.1906
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0076 0.0193
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0751 0.1906
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0751 0.0751
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0076 0.0076
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0076 0.0076
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0751 0.1906
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0751 0.1906
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Loa Loa (eye worm) cystatin 0.0034 0.2847 0.2847
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0751 0.0751
Entamoeba histolytica hypothetical protein 0.0008 0 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0751 0.0751
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0751 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0751 0.0751
Brugia malayi Cation transporter family protein 0.0015 0.0751 0.0751
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0751 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0751 0.0751
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0751 0.1906
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.4385 0.4385
Loa Loa (eye worm) hypothetical protein 0.0013 0.0519 0.0519
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0039 0.3306 0.3306
Loa Loa (eye worm) cystatin-type cysteine proteinase inhibitor CPI-1 0.0034 0.2847 0.2847
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0751 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0519 0.1316
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0751 0.1906
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0094 0.9249 0.9249
Trichomonas vaginalis Clan IH, family I25, phytocystatin-like peptidase inhibitor 0.0034 0.2847 0.7806
Echinococcus granulosus nAChR subunit 0.0015 0.0751 0.1906
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.3942 1
Brugia malayi Cation transporter family protein 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0034 0.2847 0.2847
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0751 0.0751
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0076 0.0193
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.3942 1
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0751 0.1906
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.3942 0.3942
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0076 0.0193
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0076 0.0076
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0751 0.1906
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0076 0.0076
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0751 0.1906
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0101 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3625 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Echinococcus multilocularis nAChR subunit 0.0015 0.0751 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0751 0.1906
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0751 0.1906
Onchocerca volvulus 0.0034 0.2847 0.2847
Brugia malayi cystatin 0.0034 0.2847 0.2847
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0751 0.0751
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0751 0.0751
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0751 0.1906
Brugia malayi cathepsin F-like cysteine proteinase 0.0034 0.2847 0.2847
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0751 0.0751
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0751 0.1906
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.3942 0.3942
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0751 0.0751
Onchocerca volvulus Putative nachr subunit 0.0015 0.0751 0.0751
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0751 0.0751
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0519 0.0519
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Onchocerca volvulus 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Brugia malayi cystatin 0.0034 0.2847 0.2847
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0034 0.2847 0.2847
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0034 0.2847 0.2847
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0076 0.0193
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0076 0.0193
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0101 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.4385 0.4385
Loa Loa (eye worm) cysteine protease inhibitor 0.0034 0.2847 0.2847
Loa Loa (eye worm) hypothetical protein 0.0015 0.0751 0.0751
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0751 0.0751
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0751 0.1906
Onchocerca volvulus 0.0034 0.2847 0.2847
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0076 0.0193
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0076 0.0193
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.0076 0.0193
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0519 0.1316
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0751 0.0751
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0751 0.0751
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0751 0.1906
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0751 0.1906
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0751 0.1906
Echinococcus granulosus Cystatin B Stefin B 0.0034 0.2847 0.7221
Schistosoma mansoni cystatin B 0.0034 0.2847 0.2847
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0076 0.0193
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0076 0.0193
Onchocerca volvulus 0.0034 0.2847 0.2847
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0076 0.0076
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.0076 0.0076
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0751 0.0751
Brugia malayi cystatin-type cysteine proteinase inhibitor CPI-2, putative 0.0034 0.2847 0.2847
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0101 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0076 0.0076
Echinococcus multilocularis Cystatin B (Stefin B) 0.0034 0.2847 0.7221
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0751 0.0751
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0076 0.0193
Schistosoma mansoni nAChR subunit 0.0015 0.0751 0.0751
Onchocerca volvulus 0.0034 0.2847 0.2847
Schistosoma mansoni hypothetical protein 0.0034 0.2847 0.2847

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.7 Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay ChEMBL. 22503248
IC50 (binding) = 5.2 Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay ChEMBL. 22503248

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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