Detailed information for compound 1854976

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.359 | Formula: C16H13N3OS
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc(c1)n1[nH]c2c(c1=O)cnc1c2ccc(c1)C
  • InChi: 1S/C16H13N3OS/c1-9-3-4-11-13(5-9)17-7-12-15(11)18-19(16(12)20)14-6-10(2)8-21-14/h3-8,18H,1-2H3
  • InChiKey: OVGQKKOOPZAJCD-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
Rattus norvegicus GABA-A receptor; anion channel 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
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0023 0.0005 0.0851
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.001 0.5
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0005 0.0005
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0032 0.001 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0005 0.0005
Brugia malayi beta-lactamase 0.0032 0.001 0.001
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0005 0.0005
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.0005 0.0005
Mycobacterium ulcerans beta-lactamase 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0032 0.001 0.1626
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) LGC-31 protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0032 0.001 0.001
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.0005 0.0005
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.001 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0005 0.0005
Loa Loa (eye worm) MH2 domain-containing protein 0.0106 0.0046 0.0046
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.001 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0023 0.0005 0.0851
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0023 0.0005 0.0851
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.0005 0.0005
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.0005 0.0005
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0032 0.001 0.001
Entamoeba histolytica hypothetical protein 0.0012 0 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.0005 0.0005
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0005 0.0005
Echinococcus granulosus beta LACTamase domain containing family member 0.0032 0.001 0.001
Mycobacterium leprae conserved hypothetical protein 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 2.0328 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.001 0.5
Brugia malayi MH2 domain containing protein 0.0106 0.0046 0.0046
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0023 0.0005 0.0851
Onchocerca volvulus 0.0135 0.006 1
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.001 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 2.0328 1 1
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus multilocularis beta LACTamase domain containing family member 0.0032 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0005 0.0005
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0005 0.0005
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0005 0.0005
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.001 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Mycobacterium ulcerans hypothetical protein 0.0032 0.001 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0005 0.0005
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.0005 0.0005
Toxoplasma gondii ABC1 family protein 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.006 0.006
Mycobacterium ulcerans lipase LipD 0.0032 0.001 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Brugia malayi beta-lactamase family protein 0.0032 0.001 0.001
Onchocerca volvulus 0.0032 0.001 0.1626
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.0005 0.0005
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0205 0.0095 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.001 0.001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 2.0328 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.0005 0.0005
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Brugia malayi beta-lactamase family protein 0.0032 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Loa Loa (eye worm) transcription factor SMAD2 0.0106 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Brugia malayi Cation transporter family protein 0.0023 0.0005 0.0005
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.0005 0.0005
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.0005 0.0005
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.0005 0.0005
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.0005 0.0005
Mycobacterium ulcerans esterase/lipase LipP 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0023 0.0005 0.0851
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Trichomonas vaginalis esterase, putative 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.001 0.001
Brugia malayi Cation transporter family protein 0.0023 0.0005 0.0005
Echinococcus multilocularis nAChR subunit 0.0023 0.0005 0.0005
Echinococcus granulosus alpha 16 mannosyl glycoprotein 2.0328 1 1
Onchocerca volvulus 0.0032 0.001 0.1626
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.0005 0.0005
Onchocerca volvulus 0.0023 0.0005 0.0851
Leishmania major hypothetical protein, conserved 0.0032 0.001 0.5
Onchocerca volvulus Putative nachr subunit 0.0023 0.0005 0.0851
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.0005 0.0005
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0005 0.0005
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0005 0.0005
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0005 0.0005
Brugia malayi hypothetical protein 0.0135 0.006 0.006
Plasmodium vivax hypothetical protein, conserved 0.0032 0.001 0.5
Brugia malayi Cation transporter family protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) beta-lactamase 0.0032 0.001 0.001
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.0005 0.0005
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.0005 0.0005
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0005 0.0005
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.001 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.0005 0.0005
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0005 0.0005
Mycobacterium leprae Probable lipase LipE 0.0032 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.001 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.0005 0.0005
Echinococcus granulosus nAChR subunit 0.0023 0.0005 0.0005
Schistosoma mansoni nAChR subunit 0.0023 0.0005 0.0005
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.0005 0.0005
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0005 0.0005
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0005
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 5.15 mg kg-1 Inverse agonist activity was evaluated by potentiation of the pentylenetetrazole (PTZ) (90 mg/kg) induced convulsions ChEMBL. 2542554
Ki (binding) = 0.48 nM Displacing potential to [3H]-diazepam binding to benzodiazepine receptor in Wistar rat cerebral cortex ChEMBL. 2542554

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

No literature references available for this target.

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