Detailed information for compound 163870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.69 | Formula: C13H10ClN3O3
  • H donors: 1 H acceptors: 4 LogP: 2.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc2n(n1)c(O)nc1c2cc(Cl)cc1
  • InChi: 1S/C13H10ClN3O3/c1-2-20-12(18)10-6-11-8-5-7(14)3-4-9(8)15-13(19)17(11)16-10/h3-6H,2H2,1H3,(H,15,19)
  • InChiKey: KCLFWNLIBNUNFG-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
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
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
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 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
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 441 aa 33.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
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 494 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.097 0.1494 0.28
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1914 0.3684 0.6905
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1623 0.3007 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1182 0.1985 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis conserved hypothetical protein 0.0712 0.0896 0.168
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.2301 0.458 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.4639 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2627 0.5335 1
Toxoplasma gondii GAF domain-containing protein 0.0678 0.0818 0.8911
Plasmodium vivax hypothetical protein, conserved 0.0678 0.0818 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2627 0.5335 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2627 0.5335 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1004 0.1573 0.1456
Mycobacterium leprae conserved hypothetical protein 0.0678 0.0818 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1914 0.3684 0.6905
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1182 0.1985 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1004 0.1573 0.5229
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1004 0.1573 0.7725
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis conserved hypothetical protein 0.0712 0.0896 0.168
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.097 0.1494 0.28
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1182 0.1985 0.1874
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.2301 0.458 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.097 0.1494 0.28
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1623 0.3007 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0667 0.0792 0.3418
Trichomonas vaginalis conserved hypothetical protein 0.0678 0.0818 0.1532
Toxoplasma gondii hypothetical protein 0.0678 0.0818 0.8911
Trichomonas vaginalis conserved hypothetical protein 0.0712 0.0896 0.168
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1004 0.1573 0.5229
Trichomonas vaginalis conserved hypothetical protein 0.2627 0.5335 1
Plasmodium falciparum GAF domain-related protein, putative 0.0678 0.0818 1
Loa Loa (eye worm) hypothetical protein 0.4639 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.04 0.0172 0.0037
Loa Loa (eye worm) hypothetical protein 0.089 0.1309 0.1189
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1004 0.1573 0.7725
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1004 0.1573 0.5229
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0667 0.0792 0.3418
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Leishmania major hypothetical protein, conserved 0.1623 0.3007 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Toxoplasma gondii hypothetical protein 0.0712 0.0896 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948
Mycobacterium tuberculosis Conserved hypothetical protein 0.1623 0.3007 0.582
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Toxoplasma gondii hypothetical protein 0.0678 0.0818 0.8911
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1004 0.1573 0.2948
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.1623 0.3007 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1004 0.1573 0.2948

Activities

Activity type Activity value Assay description Source Reference
GABA ratio (binding) = 1.16 In vitro efficacy for GABA-A benzodiazepine receptor of rat brain receptor, GABA ratio is IC50(-GABA) / IC50(+ 0.1 mM GABA) ChEMBL. 8709126
Ki (binding) = 50 nM Displacement of [3H]-flunitrazepam at GABA-A benzodiazepine receptor in rat brain cortical membranes ChEMBL. 8709126
Ki (binding) = 50 nM Displacement of [3H]-flunitrazepam at GABA-A benzodiazepine receptor in rat brain cortical membranes ChEMBL. 8709126

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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