Detailed information for compound 510686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.289 | Formula: C11H10N4S
  • H donors: 1 H acceptors: 3 LogP: 1.98 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2ccsc2c(n1)c1ncc[nH]1
  • InChi: 1S/C11H10N4S/c1-2-8-14-7-3-6-16-10(7)9(15-8)11-12-4-5-13-11/h3-6H,2H2,1H3,(H,12,13)
  • InChiKey: ZSWIQFDBESSLGO-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 A1 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 %
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
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Trypanosoma brucei beta lactamase 0.0949 0.4646 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0754 0.3633 0.755
Onchocerca volvulus 0.0155 0.0512 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0155 0.0512 0.5
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0949 0.4646 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1397 0.6981 0.5
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0722 0.3467 0.3115
Trichomonas vaginalis conserved hypothetical protein 0.0845 0.4105 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0155 0.0512 1
Chlamydia trachomatis transglycolase/transpeptidase 0.1397 0.6981 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0754 0.3633 0.329
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Onchocerca volvulus 0.0155 0.0512 0.5
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0303 0.1283 0.0813
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0303 0.1283 0.1866
Loa Loa (eye worm) beta-lactamase 0.0155 0.0512 0.3866
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0303 0.1283 0.0813
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0722 0.3467 0.715
Plasmodium vivax hypothetical protein, conserved 0.0155 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0311 0.1323 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0754 0.3633 0.329
Brugia malayi hypothetical protein 0.0119 0.0325 0.6348
Treponema pallidum penicillin-binding protein (pbp-2) 0.0845 0.4105 0.5153
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0156 0.0516 0.0005
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0156 0.0516 0.0005
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Echinococcus multilocularis beta LACTamase domain containing family member 0.0155 0.0512 1
Trypanosoma cruzi hypothetical protein, conserved 0.0155 0.0512 0.5
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0391 0.1739 0.1293
Mycobacterium ulcerans lipoprotein LpqF 0.0949 0.4646 0.4357
Onchocerca volvulus 0.0155 0.0512 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0155 0.0512 0.3866
Brugia malayi beta-lactamase 0.0155 0.0512 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0845 0.4105 0.8693
Leishmania major hypothetical protein, conserved 0.0155 0.0512 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0845 0.4105 0.3787
Brugia malayi beta-lactamase family protein 0.0155 0.0512 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0155 0.0512 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0991 0.4869 0.4592
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0391 0.1739 0.2968
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.1976 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0155 0.0512 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.1493 0.7481 1
Toxoplasma gondii ABC1 family protein 0.0155 0.0512 0.5
Brugia malayi beta-lactamase family protein 0.0155 0.0512 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0279 0.1154 0.0677
Treponema pallidum penicillin-binding protein (pbp-1) 0.1397 0.6981 0.9283
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0155 0.0512 1
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0156 0.0516 0.0012
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1337 0.6667 0.6487
Loa Loa (eye worm) hypothetical protein 0.0155 0.0512 0.3866
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0722 0.3467 0.3115
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0949 0.4646 0.4357

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Reversal of haloperidol-induced hypolocomotion in mouse at 30 mg/kg, ip ChEMBL. 18407496
Activity (functional) Antagonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay ChEMBL. 18407496
Activity (functional) 0 Reversal of haloperidol-induced hypolocomotion in mouse at 30 mg/kg, ip ChEMBL. 18407496
Activity (functional) 0 Antagonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay ChEMBL. 18407496
EC50 (functional) > 10 uM Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay ChEMBL. 18407496
EC50 (functional) > 10 uM Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay ChEMBL. 18407496
Ki (binding) = 142 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18407496
Ki (binding) = 142 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18407496
Ki (binding) = 5525 nM Binding affinity at human adenosine A1 receptor ChEMBL. 18407496
Ki (binding) = 5525 nM Binding affinity at human adenosine A1 receptor ChEMBL. 18407496

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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