Detailed information for compound 1111042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.474 | Formula: C22H27FN4O
  • H donors: 2 H acceptors: 1 LogP: 3.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCN(C1)CCCOc1ccc(c(c1)C)c1nc2c([nH]1)ccc(c2C)F
  • InChi: 1S/C22H27FN4O/c1-14-12-17(28-11-3-9-27-10-8-16(24)13-27)4-5-18(14)22-25-20-7-6-19(23)15(2)21(20)26-22/h4-7,12,16H,3,8-11,13,24H2,1-2H3,(H,25,26)
  • InChiKey: WPNCELZQJWIUHO-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis cpg binding protein 0.0031 0.1436 0.1427
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Brugia malayi CXXC zinc finger family protein 0.0029 0.1348 0.2142
Brugia malayi MH1 domain containing protein 0.0005 0.0056 0.0075
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0175 0.8952 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0288 0.0279
Schistosoma mansoni hypothetical protein 0.0195 1 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0175 0.8952 1
Echinococcus multilocularis Aminotransferase class III 0.0025 0.1113 0.1104
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.626 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0195 0.0185
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0025 0.1113 0.1104
Brugia malayi MH2 domain containing protein 0.0123 0.626 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0253 0.0243
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.2721 1
Echinococcus granulosus ornithine aminotransferase 0.0025 0.1113 0.1104
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0161 0.018
Loa Loa (eye worm) nuclear factor I 0.0005 0.0056 0.0075
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.626 1
Echinococcus granulosus smad 0.0008 0.0253 0.0243
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0034 0.0024
Echinococcus multilocularis geminin 0.0195 1 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0175 0.8952 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0175 0.8952 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Brugia malayi MH2 domain containing protein 0.0008 0.0253 0.0389
Brugia malayi MH1 domain containing protein 0.0008 0.0253 0.0389
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0253 0.0389
Mycobacterium ulcerans hypothetical protein 0.0175 0.8952 1
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.1113 0.1104
Schistosoma mansoni smad 0.0008 0.0253 0.0243
Schistosoma mansoni cpg binding protein 0.0031 0.1436 0.1427
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0195 0.0185
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0195 0.0185
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0195 0.0185
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.1348 0.2142
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0195 0.0185
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0025 0.1113 0.1765
Echinococcus granulosus cpg binding protein 0.0031 0.1436 0.1427
Schistosoma mansoni smad1 5 8 and 0.0008 0.0253 0.0243
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0282 0.0436
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0288 0.0279
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Echinococcus multilocularis smad 0.0008 0.0253 0.0243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2563 0.2556
Mycobacterium tuberculosis Probable aminotransferase 0.0175 0.8952 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0253 0.0243
Echinococcus granulosus Smad4 0.0008 0.0253 0.0243
Brugia malayi MH2 domain containing protein 0.0008 0.0253 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0253 0.0243
Schistosoma mansoni cpg binding protein 0.0029 0.1348 0.134
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0025 0.1113 0.5
Echinococcus granulosus Aminotransferase class III 0.0025 0.1113 0.1104
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0253 0.0243
Brugia malayi Smad1 0.0008 0.0253 0.0389
Schistosoma mansoni Smad4 0.0008 0.0253 0.0243
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0253 0.0389
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0025 0.1113 0.5
Trichomonas vaginalis helicase, putative 0.0007 0.0161 0.018
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0161 0.018
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0253 0.0243
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.3069 0.3062
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Echinococcus multilocularis Smad4 0.0008 0.0253 0.0243
Schistosoma mansoni cpg binding protein 0.0031 0.1436 0.1427
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0288 0.0446
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0253 0.0243
Brugia malayi MH1 domain containing protein 0.0005 0.0056 0.0075
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2563 0.2556
Onchocerca volvulus 0.0029 0.1348 1
Plasmodium falciparum ornithine aminotransferase 0.0025 0.1113 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2563 0.2556
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0253 0.0243
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.2563 0.4085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0161 0.018
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.2563 0.4085
Echinococcus multilocularis ornithine aminotransferase 0.0025 0.1113 0.1104
Loa Loa (eye worm) Smad1 0.0008 0.0253 0.0389
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2563 0.2556
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2563 0.2556
Plasmodium vivax ornithine aminotransferase, putative 0.0025 0.1113 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0161 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2563 0.2556
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2563 0.2556
Schistosoma mansoni hypothetical protein 0.0195 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0056 0.0075
Brugia malayi MH1 domain containing protein 0.0008 0.0253 0.0389

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 470 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
Kd (functional) = 7.3 Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay ChEMBL. 20452213
Ki (binding) = 80 nM Displacement of [3H]histamine from human recombinant histamine H4 receptor ChEMBL. 20452213
Ratio EC50 (functional) = 0.47 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.