Detailed information for compound 975900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.354 | Formula: C16H18N6O
  • H donors: 4 H acceptors: 2 LogP: 2.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/C(=N\C(=O)c1cc2c([nH]1)cccc2)/NCCCc1c[nH]cn1
  • InChi: 1S/C16H18N6O/c17-16(19-7-3-5-12-9-18-10-20-12)22-15(23)14-8-11-4-1-2-6-13(11)21-14/h1-2,4,6,8-10,21H,3,5,7H2,(H,18,20)(H3,17,19,22,23)
  • InChiKey: XHPXJEMBVQVQEF-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 H1 Starlite/ChEMBL References
Homo sapiens histamine receptor H2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein histamine receptor H2 397 aa 333 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Putative GMP reductase 0.0213 0.0224 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0512 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0512 1 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0512 1 0.5
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0512 1 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0481 0.9007 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0481 0.9007 0.8869
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0512 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0512 1 0.5
Trypanosoma brucei GMP reductase 0.0512 1 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0512 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0269 0.2055 0.0954
Loa Loa (eye worm) IMP dehydrogenase 1 0.0512 1 1
Leishmania major guanosine monophosphate reductase 0.0512 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0481 0.9007 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0512 1 1
Trypanosoma cruzi GMP reductase 0.0512 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0512 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0512 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0512 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0512 1 0.5
Trypanosoma cruzi GMP reductase 0.0512 1 0.5
Toxoplasma gondii IMP dehydrogenas 0.0512 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = -0.38 Intrinsic activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding at 10 uM by liquid scintillation counting relative to histamine ChEMBL. 19317445
Activity (binding) = 0.21 Intrinsic activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding at 10 uM by liquid scintillation counting relative to histamine ChEMBL. 19317445
Activity (binding) = 0.42 Intrinsic activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding at 10 uM by liquid scintillation counting relative to histamine ChEMBL. 19317445
Activity (binding) = 0.87 Intrinsic activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding at 10 uM by liquid scintillation counting relative to histamine ChEMBL. 19317445
EC50 (binding) = 5.77 Agonist activity at human H1 receptor expressed in insect Sf9 cells co-expressing RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting ChEMBL. 19317445
EC50 (binding) = 6.54 Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting ChEMBL. 19317445
pKb (binding) = 6.43 Antagonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as inhibition of histamine-induced gamma[32P]GTP binding by liquid scintillation counting ChEMBL. 19317445
pKb (binding) = 6.96 Antagonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as inhibition of histamine-induced gamma[32P]GTP binding by liquid scintillation counting ChEMBL. 19317445

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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