Detailed information for compound 510473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 253.731 | Formula: C9H4ClN3S2
  • H donors: 0 H acceptors: 3 LogP: 3 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1nc2ccsc2c(n1)c1nccs1
  • InChi: 1S/C9H4ClN3S2/c10-9-12-5-1-3-14-7(5)6(13-9)8-11-2-4-15-8/h1-4H
  • InChiKey: GWBPGRWRSLAHEX-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 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 hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
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
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0546 0.2921 0.3258
Schistosoma mansoni carbonic anhydrase 0.1393 0.8075 1
Mycobacterium ulcerans carbonic anhydrase 0.1393 0.8075 0.8729
Trypanosoma brucei carbonic anhydrase-like protein 0.1194 0.6863 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0546 0.2921 0.3258
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1194 0.6863 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0546 0.2921 0.3258
Loa Loa (eye worm) carbonic anhydrase 3 0.1194 0.6863 0.6508
Echinococcus granulosus carbonic anhydrase 0.0546 0.2921 0.4243
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0763 0.4241 0.7823
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1194 0.6863 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0546 0.2921 0.3258
Loa Loa (eye worm) hypothetical protein 0.0546 0.2921 0.212
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0016 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0862 0.4841 0.8935
Trichomonas vaginalis conserved hypothetical protein 0.1586 0.9251 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0016 0.5
Echinococcus granulosus carbonic anhydrase 0.0546 0.2921 0.4243
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1194 0.6863 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1393 0.8075 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0546 0.2921 0.3258
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1194 0.6863 0.5
Onchocerca volvulus 0.0201 0.0817 1
Mycobacterium leprae Probable transmembrane transport protein 0.0232 0.1007 0.1247
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1194 0.6863 0.6508
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1194 0.6863 0.7647
Plasmodium falciparum carbonic anhydrase 0.0546 0.2921 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0956 0.5417 1
Toxoplasma gondii hypothetical protein 0.0546 0.2921 0.5
Leishmania major carbonic anhydrase family protein, putative 0.1393 0.8075 1
Entamoeba histolytica carbonic anhydrase, putative 0.1393 0.8075 1
Mycobacterium ulcerans carbonic anhydrase 0.1586 0.9251 1
Loa Loa (eye worm) hypothetical protein 0.0546 0.2921 0.212
Trichomonas vaginalis conserved hypothetical protein 0.1586 0.9251 1
Echinococcus granulosus carbonic anhydrase II 0.1194 0.6863 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1194 0.6863 0.7647
Onchocerca volvulus Putative sulfate transporter 0.0201 0.0817 1
Echinococcus granulosus carbonic anhydrase 0.0546 0.2921 0.4243
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0546 0.2921 0.212
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0232 0.1007 0.1835
Echinococcus multilocularis carbonic anhydrase II 0.1194 0.6863 1

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) = 20 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18407496
Ki (binding) = 20 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18407496
Ki (binding) = 615 nM Binding affinity at human adenosine A1 receptor ChEMBL. 18407496
Ki (binding) = 615 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.
 
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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