Detailed information for compound 1138368

Basic information

Technical information
  • TDR Targets ID: 1138368
  • Name: (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(4-fluoro phenoxy)pyridin-3-yl]methanone
  • MW: 369.433 | Formula: C21H24FN3O2
  • H donors: 0 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCC1
  • InChi: 1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
  • InChiKey: IQOWHZHNGJXGHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-cyclobutyl-1,4-diazepan-1-yl)-[6-(4-fluorophenoxy)-3-pyridyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 Potassium voltage-gated channel subfamily H member 2, putative 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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
Echinococcus granulosus 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_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H 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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dro:myosuppressin receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide Y receptor 0.0015 0.0067 0.0505
Schistosoma mansoni histamine h1 receptor 0.0015 0.0067 0.0505
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0928 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Schistosoma mansoni opsin-like receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus 7tm_1 domain containing protein 0.0015 0.0067 0.0505
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptides capa receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0015 0.0067 0.0505
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0015 0.0067 0.0505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1322 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi RE15519p 0.0015 0.0067 0.0505
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1322 1
Schistosoma mansoni biogenic amine receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi Melatonin receptor type 1A 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0949 0.5
Onchocerca volvulus 0.0015 0.0067 0.5
Brugia malayi Serotonin receptor 0.0015 0.0067 0.0505
Schistosoma mansoni hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus tm gpcr rhodopsin 0.0015 0.0067 0.0505
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0015 0.0067 0.0505
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide receptor A26 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus g-protein coupled receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide receptor 0.0015 0.0067 0.0505
Echinococcus granulosus 7TM GPCR rhodopsin 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide F-like receptor 0.0015 0.0067 0.0505
Echinococcus granulosus tm gpcr rhodopsin 0.0015 0.0067 0.0505
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1322 1
Loa Loa (eye worm) neuropeptide F receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0039 0.0851 0.6439
Brugia malayi neuropeptide F receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0315 1 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0315 1 0.5
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide s receptor 0.0015 0.0067 0.0505
Schistosoma mansoni adenoreceptor 0.0015 0.0067 0.0505
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide FF receptor 2 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus multilocularis G-protein coupled receptor, putative 0.0015 0.0067 0.0505
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) G-protein coupled receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0015 0.0067 0.0505
Brugia malayi Dopamine receptor protein 1 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus fmrfamide receptor 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (5HT) receptor 0.0015 0.0067 0.0505
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1322 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis somatostatin receptor 0.0015 0.0067 0.0505
Echinococcus granulosus biogenic amine 5HT receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0015 0.0067 0.0505
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1181 0.8933
Schistosoma mansoni myosin xvIII 0.0015 0.0067 0.0505
Echinococcus multilocularis dro:myosuppressin receptor 0.0015 0.0067 0.0505
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni opsin-like receptor 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni amine GPCR 0.0015 0.0067 0.0505
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Brugia malayi sulfakinin receptor protein 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptides capa receptor 0.0015 0.0067 0.0505
Brugia malayi follicle stimulating hormone receptor 0.0015 0.0067 0.0505
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0928 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Echinococcus granulosus neuropeptide s receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1046 0.791
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus somatostatin receptor 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis serotonin receptor 0.0015 0.0067 0.0505
Echinococcus granulosus allatostatin A receptor 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0015 0.0067 0.0505
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0015 0.0067 0.0505
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0315 1 0.5
Echinococcus multilocularis g protein coupled receptor 0.0015 0.0067 0.0505
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) melatonin receptor type 1A 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptides capa receptor 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (5HT) receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide receptor 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus peptide allatostatin:somatostatin 0.0015 0.0067 0.0505
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis G protein coupled receptor 139 0.0015 0.0067 0.0505
Brugia malayi G-protein coupled receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis allatostatin A receptor 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1046 0.791
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Echinococcus multilocularis fmrfamide receptor 0.0015 0.0067 0.0505
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0949 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus sex peptide receptor 0.0015 0.0067 0.0505
Brugia malayi ORL1-like opioid receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide receptor 0.0015 0.0067 0.0505
Echinococcus granulosus g protein coupled receptor 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide receptor 0.0015 0.0067 0.0505
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0315 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni growth hormone secretagogue receptor 0.0015 0.0067 0.0505
Schistosoma mansoni alpha-1 adrenergic receptor 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide receptor 0.0015 0.0067 0.0505
Brugia malayi neuropeptide F receptor 0.0015 0.0067 0.0505
Echinococcus granulosus serotonin receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0015 0.0067 0.0505
Echinococcus multilocularis fmrfamide receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1322 1
Echinococcus multilocularis g protein coupled receptor 0.0015 0.0067 0.0505
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0015 0.0067 0.0505
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0015 0.0067 0.0505
Schistosoma mansoni amine GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus g protein coupled receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1046 0.791
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Brugia malayi Serotonin receptor 0.0015 0.0067 0.0505
Schistosoma mansoni amine GPCR 0.0015 0.0067 0.0505
Echinococcus multilocularis g protein coupled receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) G-protein coupled receptor 0.0015 0.0067 0.0505
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0015 0.0067 0.0505
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0928 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus g protein coupled receptor 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0928 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide Y receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide receptor A26 0.0015 0.0067 0.0505
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0015 0.0067 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi putative neuropeptide receptor NPR1 0.0015 0.0067 0.0505
Echinococcus granulosus hypothetical protein 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0315 1 0.5
Schistosoma mansoni biogenic amine receptor 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Schistosoma mansoni neuropeptide receptor 0.0015 0.0067 0.0505
Brugia malayi G protein-coupled receptor 0.0015 0.0067 0.0505
Echinococcus granulosus tm gpcr rhodopsin 0.0015 0.0067 0.0505
Onchocerca volvulus Neuropeptide F receptor homolog 0.0015 0.0067 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0015 0.0067 0.0505
Loa Loa (eye worm) TYRA-2 protein 0.0015 0.0067 0.0505
Echinococcus granulosus rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide f receptor 76f 0.0015 0.0067 0.0505
Schistosoma mansoni amine GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptide Y receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Brugia malayi G protein-coupled receptor F59B2.13 0.0015 0.0067 0.0505
Echinococcus granulosus neuropeptides capa receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni opsin-like receptor 0.0015 0.0067 0.0505
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0015 0.0067 0.0505
Echinococcus granulosus G protein coupled receptor 139 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Onchocerca volvulus 0.0015 0.0067 0.5
Onchocerca volvulus 0.0015 0.0067 0.5
Brugia malayi putative neuropeptide receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis serotonin receptor 0.0015 0.0067 0.0505
Schistosoma mansoni neuropeptide F-like receptor 0.0015 0.0067 0.0505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1322 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Echinococcus granulosus biogenic amine 5HT receptor 0.0015 0.0067 0.0505
Brugia malayi hypothetical protein 0.0015 0.0067 0.0505
Brugia malayi Dopamine receptor 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1181 0.8933
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0015 0.0067 0.0505
Brugia malayi GnHR receptor homolog 0.0015 0.0067 0.0505
Brugia malayi larval opioid receptor 0.0015 0.0067 0.0505
Brugia malayi AKH receptor 0.0015 0.0067 0.0505
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0015 0.0067 0.0505
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1322 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0928 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0315 1 0.5
Echinococcus multilocularis orexin receptor type 2 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5
Schistosoma mansoni amine GPCR 0.0015 0.0067 0.0505
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1046 0.791
Schistosoma mansoni hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis rhodopsin orphan GPCR 0.0015 0.0067 0.0505
Echinococcus granulosus orexin receptor type 2 0.0015 0.0067 0.0505
Brugia malayi Dopamine receptor protein 2 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide receptor 0.0015 0.0067 0.0505
Brugia malayi Tachykinin-like peptides receptor 99D 0.0015 0.0067 0.0505
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0015 0.0067 0.0505
Echinococcus multilocularis g-protein coupled receptor 0.0015 0.0067 0.0505
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0015 0.0067 0.0505
Echinococcus multilocularis sex peptide receptor 0.0015 0.0067 0.0505
Brugia malayi G-protein coupled receptor 0.0015 0.0067 0.0505
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0315 1 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0015 0.0067 0.0505
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1322 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1322 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0015 0.0067 0.0505
Echinococcus multilocularis neuropeptide FF receptor 2 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0015 0.0067 0.0505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0505
Onchocerca volvulus 0.0015 0.0067 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Inhibition of CYP2C9 at 10 uM ChEMBL. 20561786
Activity (ADMET) Inhibition of CYP2D6 at 10 uM ChEMBL. 20561786
Activity (ADMET) Inhibition of CYP3A4 at 10 uM ChEMBL. 20561786
CL (ADMET) = 94 ml/min.kg Clearance in BALB/c mouse at 1 mg/kg, iv and 10 mg/kg, po ChEMBL. 20561786
F (ADMET) = 28 % Bioavailability in BALB/c mouse at 1 mg/kg, iv and 10 mg/kg, po ChEMBL. 20561786
IC50 (binding) > 10 uM Displacement of radiolabeled astemizole from human ERG ChEMBL. 20561786
IC50 (binding) > 10 uM Inhibition of human ERG by patch clamp technique ChEMBL. 20561786
Inhibition (binding) = 23 % Displacement of radiolabeled astemizole from human ERG at 10 uM ChEMBL. 20561786
Kd (functional) = 8.45 Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs ChEMBL. 20561786
Kd (functional) = 9.42 Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs ChEMBL. 20561786
Ki (binding) = 1.4 nM Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting ChEMBL. 20561786
Ki (binding) = 23 nM Binding affinity to histamine H3 receptor in rat brain ChEMBL. 20561786
permeability (ADMET) = 36 10'-6 cm/s Permeability from basolateral to apical side of human Caco-2 cells ChEMBL. 20561786
permeability (ADMET) = 78 10'-6 cm/s Permeability from apical to basolateral side of human Caco-2 cells ChEMBL. 20561786
T1/2 (ADMET) = 1.1 hr Half life in BALB/c mouse at 1 mg/kg, iv and 10 mg/kg, po ChEMBL. 20561786
Vdss (ADMET) = 8.7 L/Kg Volume of distribution at steady state in BALB/c mouse at 1 mg/kg, iv and 10 mg/kg, po ChEMBL. 20561786

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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