Detailed information for compound 1110553

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.501 | Formula: C23H29FN4O
  • H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCOc1ccc(c(c1)C)c1nc2c([nH]1)ccc(c2C)F
  • InChi: 1S/C23H29FN4O/c1-16-15-18(29-14-4-9-28-12-10-27(3)11-13-28)5-6-19(16)23-25-21-8-7-20(24)17(2)22(21)26-23/h5-8,15H,4,9-14H2,1-3H3,(H,25,26)
  • InChiKey: JVUHNEKBJYRDTQ-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 histamine receptor H4 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
Brugia malayi Pre-SET motif family protein 0.0226 0.4794 0.4618
Plasmodium falciparum esterase, putative 0.0309 0.671 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0054 0.0837 0.0526
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0309 0.671 1
Plasmodium falciparum lysophospholipase, putative 0.0309 0.671 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.1696 0.2528
Trypanosoma cruzi monoglyceride lipase, putative 0.0309 0.671 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Trichomonas vaginalis conserved hypothetical protein 0.0309 0.671 1
Brugia malayi putative amidase 0.0054 0.0837 0.0526
Trichomonas vaginalis conserved hypothetical protein 0.0309 0.671 1
Mycobacterium ulcerans lysophospholipase 0.0309 0.671 1
Plasmodium falciparum lysophospholipase, putative 0.0309 0.671 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0328 0.5
Leishmania major monoglyceride lipase, putative 0.0309 0.671 1
Plasmodium vivax PST-A protein 0.0309 0.671 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1696 0.1463
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0309 0.671 1
Loa Loa (eye worm) hypothetical protein 0.0452 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.1696 0.1463
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Echinococcus granulosus fatty acid amide hydrolase 1 0.0054 0.0837 0.0553
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0309 0.671 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.4794 0.4618
Schistosoma mansoni amidase 0.0452 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0328 0.0028
Giardia lamblia Kinase, PLK 0.0092 0.1696 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0054 0.0837 0.5
Leishmania major hypothetical protein, conserved 0.0054 0.0837 0.1247
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.1696 0.1439
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.1696 0.1415
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0309 0.671 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0054 0.0837 0.0526
Echinococcus granulosus fatty acid amide hydrolase 1 0.0452 1 1
Mycobacterium ulcerans hypothetical protein 0.0309 0.671 1
Brugia malayi Amidase family protein 0.0054 0.0837 0.0526
Echinococcus granulosus fatty acid amide hydrolase 1 0.0452 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0309 0.671 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0309 0.671 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0054 0.0837 0.0553
Trypanosoma brucei polo-like protein kinase 0.0092 0.1696 0.1463
Loa Loa (eye worm) amidase 0.0054 0.0837 0.0526
Plasmodium falciparum lysophospholipase, putative 0.0309 0.671 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0054 0.0837 0.0526
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0309 0.671 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0054 0.0837 0.0526
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0054 0.0837 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0452 1 1
Schistosoma mansoni kinase 0.0047 0.0655 0.0339
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Loa Loa (eye worm) amidase 0.0054 0.0837 0.0526
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.1696 0.1415
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0309 0.671 1
Trichomonas vaginalis set domain proteins, putative 0.0257 0.5515 0.8035
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0309 0.671 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0054 0.0837 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0309 0.671 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0452 1 1
Onchocerca volvulus 0.0257 0.5515 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0452 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0309 0.671 1
Brugia malayi Amidase family protein 0.0054 0.0837 0.0526
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.1696 0.1415
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.1696 0.2638
Trypanosoma brucei monoglyceride lipase, putative 0.0309 0.671 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.1696 0.1415
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.1696 0.1757
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0054 0.0837 0.0797

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 50 nM Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge ChEMBL. 20452213
Ki (binding) = 32 nM Displacement of [3H]histamine from human recombinant histamine H4 receptor ChEMBL. 20452213
Ratio EC50 (functional) = 0.65 Antagonist activity at human histamine H4 receptor in SK-N-MC cells assessed as ratio of compound EC50 to histamine EC50 ChEMBL. 20452213

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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