Detailed information for compound 148024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.239 | Formula: C11H14N2O5
  • H donors: 3 H acceptors: 5 LogP: 0.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.C#CCOCCCc1c[nH]cn1
  • InChi: 1S/C9H12N2O.C2H2O4/c1-2-5-12-6-3-4-9-7-10-8-11-9;3-1(4)2(5)6/h1,7-8H,3-6H2,(H,10,11);(H,3,4)(H,5,6)
  • InChiKey: VHVSARJJFBUUCU-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 H3 Starlite/ChEMBL References
Rattus norvegicus 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 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0469 0.7156 1
Echinococcus multilocularis tar DNA binding protein 0.0251 0.3576 0.4837
Brugia malayi TAR-binding protein 0.0251 0.3576 0.3572
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0469 0.7156 0.7092
Schistosoma mansoni hypothetical protein 0.0203 0.2805 0.3725
Brugia malayi RNA recognition motif domain containing protein 0.0251 0.3576 0.3572
Loa Loa (eye worm) TAR-binding protein 0.0251 0.3576 0.3431
Schistosoma mansoni hypothetical protein 0.0203 0.2805 0.3725
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0298 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0251 0.3576 0.3431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0469 0.7156 1
Brugia malayi Latrophilin receptor protein 2 0.0203 0.2805 0.2801
Leishmania major hypothetical protein, conserved 0.005 0.0298 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0469 0.7156 0.7154
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0469 0.7156 1
Brugia malayi hypothetical protein 0.005 0.0298 0.0292
Loa Loa (eye worm) hypothetical protein 0.0203 0.2805 0.2642
Loa Loa (eye worm) hypothetical protein 0.005 0.0298 0.0077
Leishmania major DNA polymerase eta, putative 0.0046 0.0222 0.7459
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0643 1 1
Schistosoma mansoni hypothetical protein 0.044 0.667 0.9298
Loa Loa (eye worm) hypothetical protein 0.044 0.667 0.6594
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0298 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0469 0.7156 1
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0298 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0233 0.3288 0.3135
Loa Loa (eye worm) latrophilin receptor protein 2 0.0203 0.2805 0.2642
Loa Loa (eye worm) RNA binding protein 0.0251 0.3576 0.3431
Schistosoma mansoni tar DNA-binding protein 0.0251 0.3576 0.4837
Schistosoma mansoni tar DNA-binding protein 0.0251 0.3576 0.4837
Brugia malayi RNA binding protein 0.0251 0.3576 0.3572
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0469 0.7156 1
Schistosoma mansoni hypothetical protein 0.0203 0.2805 0.3725
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0203 0.2805 0.2801
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0469 0.7156 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0203 0.2805 0.3725
Echinococcus granulosus tar DNA binding protein 0.0251 0.3576 0.4837
Echinococcus granulosus GPCR family 2 0.0203 0.2805 0.3725
Loa Loa (eye worm) transcription factor SMAD2 0.0233 0.3288 0.3135
Brugia malayi MH2 domain containing protein 0.0233 0.3288 0.3284
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0298 1
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0298 1
Brugia malayi latrophilin 2 splice variant baaae 0.044 0.667 0.6668
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0203 0.2805 0.3725
Schistosoma mansoni tar DNA-binding protein 0.0251 0.3576 0.4837
Schistosoma mansoni tar DNA-binding protein 0.0251 0.3576 0.4837
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0203 0.2805 0.3725
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0298 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0203 0.2805 0.3725
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0298 1
Schistosoma mansoni tar DNA-binding protein 0.0251 0.3576 0.4837
Loa Loa (eye worm) hypothetical protein 0.0643 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0469 0.7156 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.0222 0.7459
Echinococcus multilocularis GPCR, family 2 0.0203 0.2805 0.3725
Brugia malayi Calcitonin receptor-like protein seb-1 0.0643 1 1
Schistosoma mansoni hypothetical protein 0.0203 0.2805 0.3725
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.0222 0.0216

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 135 nM Effect on specific [35S]-GTP-gammaS, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor ChEMBL. 15115409
EC50 (functional) = 135 nM Effect on specific [35S]-GTP-gammaS, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor ChEMBL. 15115409
ED50 (functional) = 0.57 mg kg-1 Potency after oral administration in vivo in mice ChEMBL. 15115409
ED50 (functional) = 0.57 mg kg-1 Potency after oral administration in vivo in mice ChEMBL. 15115409
Intrinsic activity (functional) = 0.73 Effect on specific [35S]-GTP-gammaS, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor ChEMBL. 15115409
Intrinsic activity (functional) = 0.73 Effect on specific [35S]-GTP-gammaS, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor ChEMBL. 15115409
Kd (functional) > 3.5 Functional Histamine H1 receptor ChEMBL. 15115409
Kd (functional) > 4.5 Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium ChEMBL. 15115409
Ki (functional) = -6.7 Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex ChEMBL. 15115409
Ki (binding) = 190 nM In vitro binding affinity against rat histamine H3 receptor ChEMBL. 15115409
Ki (binding) = 190 nM In vitro binding affinity against rat histamine H3 receptor ChEMBL. 15115409
Log Ki (functional) = 6.7 Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex ChEMBL. 15115409
pA2 (functional) < 3.5 Functional Histamine H1 receptor ChEMBL. 15115409
pA2 (functional) < 4.5 Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium ChEMBL. 15115409

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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