Detailed information for compound 163420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.293 | Formula: C16H12N4O
  • H donors: 0 H acceptors: 3 LogP: 2.86 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n2nc(nc2c2c(n1C)cccc2)c1ccccc1
  • InChi: 1S/C16H12N4O/c1-19-13-10-6-5-9-12(13)15-17-14(18-20(15)16(19)21)11-7-3-2-4-8-11/h2-10H,1H3
  • InChiKey: IIPCKFGGOXZLKU-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
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
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 %
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 GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
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 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 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
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 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
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 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0179 0.0738 0.5
Schistosoma mansoni ephrin receptor 0.0232 0.2501 0.2982
Loa Loa (eye worm) hypothetical protein 0.0352 0.6506 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Brugia malayi Immunoglobulin I-set domain containing protein 0.0284 0.4232 0.6058
Brugia malayi Immunoglobulin I-set domain containing protein 0.0236 0.2618 0.326
Echinococcus multilocularis titin 0.0228 0.2352 0.194
Echinococcus granulosus cell adhesion molecule 0.0179 0.0738 0.0239
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0179 0.0738 0.0239
Echinococcus granulosus roundabout 2 0.0284 0.4232 0.3921
Echinococcus multilocularis anosmin 1 0.0179 0.0738 0.0239
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0284 0.4232 0.3921
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0179 0.0738 0.0239
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0284 0.4232 0.3921
Echinococcus multilocularis Fibronectin, type III 0.0179 0.0738 0.0239
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0179 0.0738 0.0378
Echinococcus granulosus Fibronectin type III domain containing protein 0.0179 0.0738 0.0239
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0282 0.4154 0.6077
Echinococcus multilocularis roundabout 2 0.0284 0.4232 0.3921
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus multilocularis anosmin 1 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0179 0.0738 0.088
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0228 0.2352 0.307
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0179 0.0738 0.0239
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0173 0.0511 0.061
Echinococcus multilocularis roundabout 2 0.0457 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0228 0.2352 0.307
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0179 0.0738 0.0378
Echinococcus granulosus anosmin 1 0.0179 0.0738 0.0239
Echinococcus granulosus anosmin 1 0.0179 0.0738 0.0239
Echinococcus multilocularis roundabout 2 0.0284 0.4232 0.3921
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0179 0.0738 0.0239
Brugia malayi protein unc-22 0.0228 0.2352 0.2798
Brugia malayi hypothetical protein 0.0352 0.6506 1
Echinococcus granulosus nephrin 0.0228 0.2352 0.194
Loa Loa (eye worm) hypothetical protein 0.0352 0.6506 1
Schistosoma mansoni titin 0.0228 0.2352 0.2804
Echinococcus granulosus Netrin receptor DCC 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0236 0.2618 0.2221
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0236 0.2618 0.3515
Echinococcus granulosus roundabout 2 0.0284 0.4232 0.3921
Trypanosoma cruzi hypothetical protein, conserved 0.0179 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0284 0.4232 0.3921
Schistosoma mansoni tripartite motif protein trim9 0.0179 0.0738 0.088
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0229 0.2392 0.3137
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0179 0.0738 0.0239
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0228 0.2352 0.307
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0284 0.4232 0.5046
Brugia malayi Fibronectin type III domain containing protein 0.0352 0.6506 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0228 0.2352 0.307
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0179 0.0738 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0228 0.2352 0.194
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0232 0.2501 0.2097
Schistosoma mansoni cell adhesion molecule 0.0228 0.2352 0.2804
Brugia malayi Immunoglobulin I-set domain containing protein 0.0284 0.4232 0.6058
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0179 0.0738 0.088
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2352 0.2804
Schistosoma mansoni hemicentin 0.0228 0.2352 0.2804
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0284 0.4232 0.3921
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0173 0.0511 0.061
Loa Loa (eye worm) lethal protein 805 0.0179 0.0738 0.0378
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Loa Loa (eye worm) myotactin form A 0.0179 0.0738 0.0378
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0284 0.4232 0.3921
Loa Loa (eye worm) UNCoordinated family member 0.0179 0.0738 0.0378
Echinococcus granulosus twitchin 0.0221 0.2125 0.1701
Echinococcus granulosus G1Y162 protein 0.0179 0.0738 0.0239
Schistosoma mansoni cell adhesion molecule 0.0284 0.4232 0.5046
Echinococcus multilocularis cell adhesion molecule 0.0179 0.0738 0.0239
Echinococcus granulosus Fibronectin type III 0.0179 0.0738 0.0239
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0179 0.0738 0.0239
Echinococcus granulosus EG95 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus multilocularis Netrin receptor DCC 0.0179 0.0738 0.0239
Schistosoma mansoni cell adhesion molecule 0.0228 0.2352 0.2804
Echinococcus granulosus neuroglian 0.0221 0.2125 0.1701
Onchocerca volvulus 0.0228 0.2352 1
Loa Loa (eye worm) CAMK protein kinase 0.0228 0.2352 0.307
Schistosoma mansoni cell adhesion molecule 0.0284 0.4232 0.5046
Echinococcus multilocularis anosmin 1 0.0179 0.0738 0.0239
Echinococcus granulosus Netrin receptor DCC 0.0179 0.0738 0.0239
Echinococcus granulosus titin 0.0228 0.2352 0.194
Echinococcus multilocularis usherin 0.0179 0.0738 0.0239
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0284 0.4232 0.6207
Schistosoma mansoni factor for adipocyte differentiation 0.0179 0.0738 0.088
Schistosoma mansoni hypothetical protein 0.0179 0.0738 0.088
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0232 0.2501 0.2097
Schistosoma mansoni protein tyrosine phosphatase 0.0179 0.0738 0.088
Brugia malayi Immunoglobulin I-set domain containing protein 0.0352 0.6506 1
Schistosoma mansoni nephrin 0.0284 0.4232 0.5046
Schistosoma mansoni factor for adipocyte differentiation 0.0179 0.0738 0.088
Echinococcus multilocularis Netrin receptor DCC 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0228 0.2352 0.307
Schistosoma mansoni hypothetical protein 0.0179 0.0738 0.088
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus granulosus titin 0.0228 0.2352 0.194
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus granulosus usherin 0.0179 0.0738 0.0239
Echinococcus granulosus neuroglian 0.0284 0.4232 0.3921
Loa Loa (eye worm) hypothetical protein 0.0277 0.4005 0.5829
Loa Loa (eye worm) projectin 0.0228 0.2352 0.307
Brugia malayi Immunoglobulin I-set domain containing protein 0.0284 0.4232 0.6058
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0179 0.0738 0.0239
Schistosoma mansoni cell adhesion molecule 0.0408 0.8386 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus multilocularis transfer RNA-Phe 0.0228 0.2352 0.194
Schistosoma mansoni titin 0.0179 0.0738 0.088
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0179 0.0738 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0236 0.2618 0.2221
Schistosoma mansoni titin 0.0228 0.2352 0.2804
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0179 0.0738 0.0239
Echinococcus multilocularis titin 0.0179 0.0738 0.0239
Echinococcus granulosus fibronectin type III domain-containing protein 0.0179 0.0738 0.0239
Schistosoma mansoni vesicular amine transporter 0.0173 0.0511 0.061
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.2352 0.2798
Echinococcus multilocularis neuroglian 0.0284 0.4232 0.3921
Echinococcus granulosus anosmin 1 0.0179 0.0738 0.0239
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Schistosoma mansoni factor for adipocyte differentiation 0.0179 0.0738 0.088
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0229 0.2392 0.1982
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) hypothetical protein 0.0228 0.2352 0.307
Loa Loa (eye worm) hypothetical protein 0.0284 0.4232 0.6207
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0284 0.4232 0.6207
Schistosoma mansoni myosin-binding protein-related 0.0228 0.2352 0.2804
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0179 0.0738 0.0239
Schistosoma mansoni hypothetical protein 0.0228 0.2352 0.2804
Loa Loa (eye worm) hypothetical protein 0.0277 0.4005 0.5829
Onchocerca volvulus 0.0228 0.2352 1
Schistosoma mansoni neuroglian 0.0284 0.4232 0.5046
Onchocerca volvulus 0.0228 0.2352 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0179 0.0738 0.088
Schistosoma mansoni nephrin 0.04 0.812 0.9682
Brugia malayi Immunoglobulin I-set domain containing protein 0.0282 0.4154 0.5923
Echinococcus granulosus contactin 0.0284 0.4232 0.3921
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0179 0.0738 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0179 0.0738 0.088
Loa Loa (eye worm) hypothetical protein 0.0179 0.0738 0.0378
Loa Loa (eye worm) hypothetical protein 0.0352 0.6506 1
Echinococcus multilocularis neuroglian 0.0221 0.2125 0.1701

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 350 nM Displacement of [3H]- diazepam from GABA-A Benzodiazepine receptor of rat forebrain ChEMBL. 1846920
IC50 (binding) = 350 nM Displacement of [3H]- diazepam from GABA-A Benzodiazepine receptor of rat forebrain ChEMBL. 1846920
Inhibition (binding) = 55 % In vivo percentage inhibition of flunitrazepam binding to Benzodiazepine receptor in mouse fore brain at 30 mg/Kg. ChEMBL. 1846920
Inhibition (binding) = 55 % In vivo percentage inhibition of flunitrazepam binding to Benzodiazepine receptor in mouse fore brain at 30 mg/Kg. ChEMBL. 1846920

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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