Detailed information for compound 1928160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 257.311 | Formula: C13H11N3OS
  • H donors: 1 H acceptors: 2 LogP: 2.42 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1nc2c(s1)nc([nH]c2=O)C
  • InChi: 1S/C13H11N3OS/c1-7-3-5-9(6-4-7)12-16-10-11(17)14-8(2)15-13(10)18-12/h3-6H,1-2H3,(H,14,15,17)
  • InChiKey: SMWSBPKSUUUDLL-UHFFFAOYSA-N  

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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Furin 1 0.0073 0.1523 0.1523
Echinococcus multilocularis G protein coupled receptor 139 0.0091 0.22 0.2884
Schistosoma mansoni integrin beta subunit 0.0039 0.0152 0.0152
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Brugia malayi proprotein convertase 2 0.0184 0.5876 0.5876
Schistosoma mansoni integrin alpha-4 0.0068 0.1321 0.1321
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0178 0.5647 0.5647
Loa Loa (eye worm) proprotein convertase 2 0.0073 0.1523 0.1523
Schistosoma mansoni furin-1 (S08 family) 0.0124 0.3504 0.3504
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Echinococcus multilocularis neuropeptide receptor 0.0091 0.22 0.2884
Echinococcus granulosus neuroendocrine convertase 2 0.0184 0.5876 0.5876
Giardia lamblia High cysteine membrane protein Group 2 0.0104 0.275 1
Echinococcus granulosus neuropeptide receptor 0.0091 0.22 0.22
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0178 0.5647 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0178 0.5647 0.7403
Schistosoma mansoni neuropeptide receptor 0.0091 0.22 0.22
Schistosoma mansoni hypothetical protein 0.006 0.0999 0.0999
Echinococcus granulosus furin 0.0288 1 1
Echinococcus granulosus integrin beta 2 0.0049 0.0546 0.0546
Echinococcus multilocularis Furin 1 0.0073 0.1523 0.1997
Brugia malayi neuroendocrine convertase 1 precursor 0.0184 0.5876 0.5876
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0073 0.1523 0.1523
Echinococcus multilocularis integrin beta 2 0.0049 0.0546 0.0716
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Brugia malayi celfurPC protein 0.0228 0.7628 0.7628
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0288 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0049 0.0546 0.0546
Echinococcus multilocularis 0.0228 0.7628 1
Loa Loa (eye worm) hypothetical protein 0.011 0.2979 0.2979
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0073 0.1523 0.1128
Loa Loa (eye worm) endoprotease bli-4 0.0288 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0184 0.5876 0.7704
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0178 0.5647 1
Loa Loa (eye worm) integrin beta-2 0.0049 0.0546 0.0546

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 2 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes at 1 uM incubated for 60 mins by scintillation counting method ChEMBL. 25874336
Inhibition (binding) = 3 % Antagonist activity against human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production at 1 uM by scintillation counting method ChEMBL. 25874336
Inhibition (binding) = 17 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes at 1 uM incubated for 120 mins by scintillation counting method ChEMBL. 25874336
Ki (binding) = 33 nM Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method ChEMBL. 25874336

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.