Detailed information for compound 1763500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.423 | Formula: C19H17N3OS
  • H donors: 1 H acceptors: 2 LogP: 4.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(o1)c1nc(N)c2c(n1)sc(c2)Cc1ccccc1
  • InChi: 1S/C19H17N3OS/c1-2-13-8-9-16(23-13)18-21-17(20)15-11-14(24-19(15)22-18)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22)
  • InChiKey: ANVWGBHEIKDLMZ-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 adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 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
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni opsin-like receptor 0.0011 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0011 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0011 0 0.5
Schistosoma mansoni amine GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0061 0.992 1
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni adenoreceptor 0.0011 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0011 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0011 0 0.5
Schistosoma mansoni opsin-like receptor 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0011 0 0.5
Schistosoma mansoni amine GPCR 0.0011 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0011 0 0.5
Schistosoma mansoni amine GPCR 0.0011 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0011 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0061 0.992 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0011 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Schistosoma mansoni myosin xvIII 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0011 0 0.5
Schistosoma mansoni opsin-like receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0011 0 0.5
Schistosoma mansoni amine GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0061 0.992 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0011 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0011 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0011 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0011 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0011 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0011 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0011 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0011 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0011 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0011 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni amine GPCR 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 49 nM Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incubated for 15 mins prior to NECA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay ChEMBL. 23522563
Ki (functional) = 223 nM Antagonist activity at human adenosine A1 receptor expressed in CHOK1 cells assessed as inhibition of R-PIA/forskolin-induced cAMP accumulation incubated for 15 mins prior to R-PIA/forskolin challenge measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay ChEMBL. 23522563

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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