Detailed information for compound 1842202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.163 | Formula: C11H6Cl2N4S
  • H donors: 1 H acceptors: 3 LogP: 4.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Nc1nc2c(s1)ncnc2Cl
  • InChi: 1S/C11H6Cl2N4S/c12-6-1-3-7(4-2-6)16-11-17-8-9(13)14-5-15-10(8)18-11/h1-5H,(H,16,17)
  • InChiKey: HQIACZUVSXRGGU-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 A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0744 0.5 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0744 0.5 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Echinococcus granulosus enteropeptidase 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Echinococcus granulosus Mastin 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0744 0.5 0.5
Echinococcus multilocularis enteropeptidase 0.0744 0.5 0.5
Brugia malayi Trypsin-like protease protein 5 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0744 0.5 0.5
Echinococcus multilocularis transmembrane protease serine 3 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Brugia malayi Trypsin family protein 0.0744 0.5 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0744 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 0.5 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0744 0.5 0.5
Loa Loa (eye worm) trypsin family protein 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0744 0.5 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0744 0.5 0.5
Brugia malayi hypothetical protein 0.0744 0.5 0.5
Brugia malayi Trypsin family protein 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0744 0.5 0.5
Brugia malayi Trypsin family protein 0.0744 0.5 0.5
Onchocerca volvulus 0.0744 0.5 0.5
Echinococcus multilocularis Mastin 0.0744 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0744 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 9 % Antiproliferative activity against human T47D cells assessed as growth inhibition at 10 uM after 48 hrs by SRB assay ChEMBL. 24262379
Ki (binding) = 2690 nM Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method ChEMBL. 27227326
Ki (binding) = 4940 nM Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method ChEMBL. 27227326
Ki (binding) > 10000 nM Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP ChEMBL. 27227326
Ki (binding) = 25000 nM Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method ChEMBL. 27227326

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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