Detailed information for compound 73515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.162 | Formula: C11H14Cl2N4
  • H donors: 2 H acceptors: 1 LogP: 3.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN/C=N/c1ccc(cc1)c1nc[nH]c1.Cl.Cl
  • InChi: 1S/C11H12N4.2ClH/c1-12-7-14-10-4-2-9(3-5-10)11-6-13-8-15-11;;/h2-8H,1H3,(H,12,14)(H,13,15);2*1H
  • InChiKey: FSEBQZPQMXRXTB-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
Cavia porcellus Histamine H2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative 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
Echinococcus granulosus orexin receptor type 2 Histamine H2 receptor   359 aa 296 aa 22.6 %
Onchocerca volvulus Histamine H2 receptor   359 aa 291 aa 18.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   359 aa 348 aa 32.5 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 296 aa 27.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Histamine H2 receptor   359 aa 291 aa 20.6 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   359 aa 302 aa 21.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   359 aa 301 aa 28.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 370 aa 20.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 318 aa 24.8 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   359 aa 362 aa 21.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   359 aa 353 aa 32.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   359 aa 310 aa 25.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 319 aa 25.1 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   359 aa 309 aa 27.2 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   359 aa 289 aa 23.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   359 aa 305 aa 24.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   359 aa 325 aa 24.0 %
Onchocerca volvulus Histamine H2 receptor   359 aa 303 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 311 aa 23.8 %
Onchocerca volvulus Histamine H2 receptor   359 aa 325 aa 24.3 %
Brugia malayi GnHR receptor homolog Histamine H2 receptor   359 aa 295 aa 21.4 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   359 aa 328 aa 25.0 %
Echinococcus multilocularis orexin receptor type 2 Histamine H2 receptor   359 aa 293 aa 23.2 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   359 aa 319 aa 20.1 %
Onchocerca volvulus Histamine H2 receptor   359 aa 319 aa 26.0 %
Onchocerca volvulus Histamine H2 receptor   359 aa 342 aa 21.6 %
Onchocerca volvulus Histamine H2 receptor   359 aa 289 aa 26.0 %
Onchocerca volvulus Histamine H2 receptor   359 aa 311 aa 22.2 %
Onchocerca volvulus Histamine H2 receptor   359 aa 296 aa 22.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 393 aa 20.1 %
Brugia malayi hypothetical protein Histamine H2 receptor   359 aa 292 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   359 aa 351 aa 25.4 %
Onchocerca volvulus Histamine H2 receptor   359 aa 330 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis protein kinase c epsilon type 0.0022 0.0038 0.0038
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.025 0.1158 0.5
Plasmodium falciparum calcium-dependent protein kinase 5 0.025 0.1158 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0022 0.0038 0.0043
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.025 0.1158 0.1158
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.025 0.1158 1
Echinococcus granulosus protein kinase c epsilon type 0.0022 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.025 0.1158 0.132
Schistosoma mansoni atypical protein kinase C 0.002 0.0031 0.0031
Plasmodium falciparum calcium-dependent protein kinase 4 0.025 0.1158 0.5
Plasmodium falciparum calcium-dependent protein kinase 1 0.025 0.1158 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0135 0.0154
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0048 0.0167 0.019
Schistosoma mansoni serine/threonine protein kinase 0.025 0.1158 0.1158
Echinococcus multilocularis serine threonine protein kinase 0.0057 0.021 0.021
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.025 0.1158 0.1158
Schistosoma mansoni amine GPCR 0.0203 0.0928 0.0928
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.025 0.1158 0.1158
Trichomonas vaginalis CAMK family protein kinase 0.025 0.1158 1
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.025 0.1158 1
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.025 0.1158 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0063 0.0241 0.0241
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0038 0.0038
Plasmodium vivax calcium-dependent protein kinase, putative 0.025 0.1158 0.5
Plasmodium falciparum calcium-dependent protein kinase 3 0.025 0.1158 0.5
Leishmania major protein kinase, putative 0.025 0.1158 0.5
Schistosoma mansoni protein kinase 0.2049 1 1
Echinococcus multilocularis calcium dependent protein kinase 0.0244 0.1133 0.1133
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.025 0.1158 0.1158
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.025 0.1158 0.5
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.025 0.1158 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.025 0.1158 0.5
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.025 0.1158 1
Brugia malayi Cam kinase protein 1 0.025 0.1158 0.132
Schistosoma mansoni protein kinase 0.2049 1 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.025 0.1158 0.1158
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.025 0.1158 0.132
Schistosoma mansoni protein kinase 0.2049 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0241 0.0241
Echinococcus granulosus protein kinase C gamma type 0.0057 0.021 0.021
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.025 0.1158 0.132
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.2049 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.0041 0.0135 0.0135
Entamoeba histolytica protein kinase, putative 0.025 0.1158 0.9944
Brugia malayi protein kinase C II. 0.0022 0.0038 0.0043
Echinococcus multilocularis protein kinase c iota type 0.002 0.0031 0.0031
Echinococcus granulosus protein kinase c iota type 0.002 0.0031 0.0031
Echinococcus multilocularis RNA directed DNA polymerase 0.0041 0.0135 0.0135
Entamoeba histolytica protein kinase, putative 0.0251 0.1165 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.025 0.1158 0.1158
Loa Loa (eye worm) hypothetical protein 0.0048 0.0166 0.0189
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.025 0.1158 0.132
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.1799 0.8773 1
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0241 0.0241
Brugia malayi Protein kinase c protein 2 0.0054 0.0198 0.0226
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0041 0.0135 0.0135
Echinococcus granulosus calcium dependent protein kinase 0.0244 0.1133 0.1133
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.1799 0.8773 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0063 0.0241 0.0241

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 5.92 Histamine H2 receptor antagonism on the right atrium of the guinea pig ChEMBL. 1676425
pA2 (functional) = 5.92 Histamine H2 receptor antagonism on the right atrium of the guinea pig ChEMBL. 1676425

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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