Detailed information for compound 1598918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.485 | Formula: C23H27FN4O
  • H donors: 0 H acceptors: 2 LogP: 3.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Cn1c(nc2c1cccc2)C1CCCN(C1)CC(=O)N(C)C
  • InChi: 1S/C23H27FN4O/c1-26(2)22(29)16-27-13-5-6-18(15-27)23-25-20-7-3-4-8-21(20)28(23)14-17-9-11-19(24)12-10-17/h3-4,7-12,18H,5-6,13-16H2,1-2H3
  • InChiKey: XRZMHKTZJWSXPQ-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 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
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
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative 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
Loa Loa (eye worm) hypothetical protein 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
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 multilocularis potassium voltage gated channel subfamily H 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
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
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
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0831 0.4001
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0092 0.2077 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0028 0.04 0.1926
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0064 0.1338 0.1791
Toxoplasma gondii DNA topoisomerase 2, putative 0.0092 0.2077 0.3202
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0227 0.5637 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0754 0.2111
Echinococcus multilocularis rho GTPase activating protein 20 0.0028 0.04 0.1926
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.2077 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0092 0.2077 1
Chlamydia trachomatis DNA gyrase subunit B 0.0258 0.644 0.6292
Loa Loa (eye worm) hypothetical protein 0.0064 0.1338 0.6442
Trichomonas vaginalis DNA topoisomerase II, putative 0.0092 0.2077 1
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0028 0.04 0.1926
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0028 0.04 0.1926
Schistosoma mansoni DNA topoisomerase II 0.0092 0.2077 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0092 0.2077 1
Leishmania major mitochondrial DNA topoisomerase II 0.0227 0.5637 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0064 0.1338 0.1791
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0028 0.04 0.1926
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0028 0.04 0.1926
Trypanosoma cruzi DNA topoisomerase II, putative 0.0064 0.1338 0.1791
Mycobacterium ulcerans DNA gyrase subunit B 0.0394 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0394 1 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0227 0.5637 1
Loa Loa (eye worm) DNA topoisomerase III 0.0028 0.04 0.1926
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0394 1 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0136 0.3221 1
Brugia malayi GRF zinc finger family protein 0.0028 0.04 0.1926
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0092 0.2077 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0227 0.5637 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0831 0.4001
Giardia lamblia DNA topoisomerase II 0.008 0.1753 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0092 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0677 0.3257
Leishmania major DNA topoisomerase ii 0.0064 0.1338 0.1791
Plasmodium falciparum DNA gyrase subunit B 0.0394 1 1
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0028 0.04 0.1926
Loa Loa (eye worm) TOPoisomerase family member 0.0092 0.2077 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0939 0.4519
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0227 0.5637 1
Plasmodium vivax DNA topoisomerase II, putative 0.0092 0.2077 0.1747
Brugia malayi DNA topoisomerase III beta-1 0.0028 0.04 0.1926
Trypanosoma cruzi DNA topoisomerase II, putative 0.0064 0.1338 0.1791
Plasmodium vivax DNA gyrase subunit B, putative 0.0394 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0939 0.4519
Brugia malayi Probable DNA topoisomerase II 0.0092 0.2077 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0754 0.2111
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0092 0.2077 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.2077 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0831 0.4001
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0394 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0831 0.4001
Plasmodium falciparum DNA topoisomerase 2 0.0092 0.2077 0.1747
Loa Loa (eye worm) hypothetical protein 0.0064 0.1338 0.6442
Brugia malayi DNA topoisomerase III 0.0028 0.04 0.1926

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 2.4 uM Inhibition of CYP2D6 ChEMBL. 22153347
IC50 (ADMET) = 11.3 uM Inhibition of CYP2D6 ChEMBL. 22153347
Inhibition (ADMET) Inhibition of CYP3A4 at 10 uM ChEMBL. 22153347
Ki (binding) Inhibition of muscarinic M1 receptor ChEMBL. 22153347
Ki (functional) = 5.7 nM Antagonist activity at histamine H1 receptor ChEMBL. 22153347
Ki (functional) = 8.9 nM Antagonist activity at histamine H1 receptor ChEMBL. 22153347
Ki (binding) = 2.6 uM Displacement of [3H]dofetolide from human Erg ChEMBL. 22153347
Ki (binding) > 3 uM Displacement of [3H]dofetolide from human Erg ChEMBL. 22153347
Ki (binding) > 10 uM Inhibition of muscarinic M1 receptor ChEMBL. 22153347

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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