Detailed information for compound 1785487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.631 | Formula: C28H37FN6O2
  • H donors: 1 H acceptors: 3 LogP: 2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(Cn1c(=O)n(c2c1cc(F)cc2)C1CCN(CC1)C(=O)C1CCN(CC1)Cc1ccnc(c1)N)C
  • InChi: 1S/C28H37FN6O2/c1-19(2)17-34-25-16-22(29)3-4-24(25)35(28(34)37)23-8-13-33(14-9-23)27(36)21-6-11-32(12-7-21)18-20-5-10-31-26(30)15-20/h3-5,10,15-16,19,21,23H,6-9,11-14,17-18H2,1-2H3,(H2,30,31)
  • InChiKey: TXRQOKKFUWBRKJ-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
Cavia porcellus Histamine H3 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 412 aa 23.8 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 386 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0094 0.043 0.268
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.021 0.1423 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.043 0.268
Loa Loa (eye worm) hypothetical protein 0.0098 0.0467 0.2956
Loa Loa (eye worm) carbonic anhydrase 3 0.021 0.1423 1
Echinococcus granulosus carbonic anhydrase 0.0098 0.0467 0.2956
Brugia malayi Putative carbonic anhydrase 5 precursor 0.021 0.1423 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0098 0.0467 0.2956
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0337 0.2517 0.0669
Trichomonas vaginalis pantothenate kinase, putative 0.0052 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0098 0.0467 0.2956
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1149 0.9499 1
Leishmania major carbonic anhydrase family protein, putative 0.0058 0.0121 0.0405
Trichomonas vaginalis pantothenate kinase, putative 0.0052 0.0066 0.0066
Trichomonas vaginalis conserved hypothetical protein 0.1207 1 1
Trichomonas vaginalis pantothenate kinase, putative 0.0052 0.0066 0.0066
Echinococcus granulosus carbonic anhydrase II 0.021 0.1423 1
Entamoeba histolytica carbonic anhydrase, putative 0.0058 0.0121 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.021 0.1423 1
Toxoplasma gondii hypothetical protein 0.0098 0.0467 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0094 0.043 0.268
Giardia lamblia Pantothenate kinase 4 0.0052 0.0066 1
Echinococcus multilocularis carbonic anhydrase 0.0098 0.0467 0.2956
Plasmodium vivax pantothenate kinase, putative 0.0052 0.0066 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0098 0.0467 0.2956
Echinococcus multilocularis carbonic anhydrase 0.0098 0.0467 0.2956
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.021 0.1423 1
Onchocerca volvulus Putative sulfate transporter 0.0241 0.1694 1
Schistosoma mansoni carbonic anhydrase 0.0098 0.0467 0.2956
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0094 0.043 0.268
Trichomonas vaginalis pantothenate kinase, putative 0.0052 0.0066 0.0066
Mycobacterium leprae Probable transmembrane transport protein 0.0279 0.2016 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.021 0.1423 1
Plasmodium falciparum carbonic anhydrase 0.0098 0.0467 1
Trypanosoma brucei carbonic anhydrase-like protein 0.021 0.1423 1
Echinococcus granulosus carbonic anhydrase 0.0098 0.0467 0.2956
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.021 0.1423 1
Echinococcus multilocularis carbonic anhydrase 0.0098 0.0467 0.2956
Loa Loa (eye worm) hypothetical protein 0.0098 0.0467 0.2956
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0098 0.0467 0.2956
Echinococcus multilocularis carbonic anhydrase II 0.021 0.1423 1
Trichomonas vaginalis pantothenate kinase, putative 0.0052 0.0066 0.0066
Schistosoma mansoni carbonic anhydrase-related 0.0098 0.0467 0.2956
Schistosoma mansoni carbonic anhydrase-related 0.0098 0.0467 0.2956
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0094 0.043 0.268
Echinococcus granulosus carbonic anhydrase 0.0098 0.0467 0.2956
Trichomonas vaginalis conserved hypothetical protein 0.1207 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0098 0.0467 0.2956
Schistosoma mansoni carbonic anhydrase-related 0.0098 0.0467 0.2956
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.021 0.1423 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0094 0.043 0.268
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0094 0.043 0.268
Schistosoma mansoni carbonic anhydrase 0.0058 0.0121 0.0405
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0094 0.043 0.0312
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0094 0.043 0.268
Onchocerca volvulus 0.0241 0.1694 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0094 0.043 0.268
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0098 0.0467 0.2956
Leishmania major carbonic anhydrase-like protein 0.021 0.1423 1
Schistosoma mansoni hypothetical protein 0.0098 0.0467 0.2956
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0098 0.0467 0.2956

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 24050887
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 24050887
Kd (binding) = 8.6 Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum ChEMBL. 24050887
Ki (binding) = 7.6 nM Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates ChEMBL. 24050887

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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