Detailed information for compound 1404630

Basic information

Technical information
  • TDR Targets ID: 1404630
  • Name: 6540-92-7
  • MW: 354.747 | Formula: C17H11ClN4O3
  • H donors: 0 H acceptors: 5 LogP: 3.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccccn1)c1ccccn1)c1ccc(c(c1)[N+](=O)[O-])Cl
  • InChi: 1S/C17H11ClN4O3/c18-13-8-7-12(11-14(13)22(24)25)17(23)21(15-5-1-3-9-19-15)16-6-2-4-10-20-16/h1-11H
  • InChiKey: UZQVVYCHUQRQEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC03172946
  • Oprea1_137994
  • MLS000394378
  • SMR000261864
  • T0502-6047

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0055 0.1589 0.1589
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1615 0.1615
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1014 0.1014
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0023 0.0023
Entamoeba histolytica hexokinase 1 0.0171 0.5847 1
Schistosoma mansoni jun-related protein 0.0073 0.2279 0.3897
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1615 0.1615
Echinococcus granulosus hexokinase 0.0171 0.5847 0.5847
Brugia malayi bZIP transcription factor family protein 0.009 0.2895 0.2895
Brugia malayi Hexokinase family protein 0.0171 0.5847 0.5847
Brugia malayi Hexokinase family protein 0.0053 0.1536 0.1536
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.2895 0.2895
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1615 0.1615
Echinococcus multilocularis hexokinase 0.0171 0.5847 0.5847
Plasmodium falciparum hexokinase 0.0171 0.5847 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1615 0.2762
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.1182 0.2022
Loa Loa (eye worm) hexokinase 0.0171 0.5847 0.5847
Echinococcus granulosus hexokinase type 2 0.0171 0.5847 0.5847
Schistosoma mansoni hexokinase 0.0171 0.5847 1
Treponema pallidum hexokinase (hxk) 0.0171 0.5847 0.5
Trypanosoma cruzi hexokinase, putative 0.0171 0.5847 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1615 0.1615
Loa Loa (eye worm) hexokinase type II 0.0171 0.5847 0.5847
Trypanosoma brucei hexokinase 0.0171 0.5847 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.1182 0.2022
Onchocerca volvulus 0.0171 0.5847 1
Toxoplasma gondii hexokinase 0.0171 0.5847 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0954 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0023 0.0023
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1724 0.1724
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1615 0.2762
Brugia malayi hypothetical protein 0.0039 0.1014 0.1014
Entamoeba histolytica hexokinase 2 0.0171 0.5847 1
Schistosoma mansoni hypothetical protein 0.0073 0.2279 0.3897
Trypanosoma brucei hexokinase 0.0171 0.5847 0.5
Echinococcus granulosus hexokinase 0.0171 0.5847 0.5847
Trypanosoma brucei hexokinase, putative 0.0171 0.5847 0.5
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0023 0.0023
Brugia malayi hexokinase type II 0.0055 0.1589 0.1589
Echinococcus multilocularis hexokinase 0.0171 0.5847 0.5847
Onchocerca volvulus 0.0171 0.5847 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1014 0.1734
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1615 0.1615
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.105 0.105
Schistosoma mansoni survival motor neuron protein 0.0058 0.1724 0.2949
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1014 0.1014
Leishmania major hexokinase, putative 0.0171 0.5847 0.5
Onchocerca volvulus 0.0071 0.2188 0.3743
Echinococcus multilocularis hexokinase type 2 0.0171 0.5847 0.5847
Echinococcus granulosus hexokinase 0.0171 0.5847 0.5847
Leishmania major hexokinase, putative 0.0171 0.5847 0.5
Plasmodium vivax hexokinase, putative 0.0171 0.5847 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.2805 0.2805
Loa Loa (eye worm) hypothetical protein 0.0012 0.0023 0.0023
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1615 0.1615
Onchocerca volvulus 0.0171 0.5847 1
Loa Loa (eye worm) hexokinase 0.0171 0.5847 0.5847
Brugia malayi Hexokinase family protein 0.0108 0.3521 0.3521
Trypanosoma cruzi hexokinase, putative 0.0171 0.5847 0.5
Loa Loa (eye worm) hexokinase 0.0053 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0034 0.0859 0.0859
Echinococcus granulosus jun protein 0.009 0.2895 0.2895
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0954 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.105 0.105
Onchocerca volvulus 0.0058 0.1724 0.2949
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1615 0.2762
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0023 0.0023
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.105 0.105
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.0058 0.1724 0.2949
Onchocerca volvulus 0.0108 0.3521 0.6021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.2895 0.2895
Loa Loa (eye worm) hypothetical protein 0.0055 0.1589 0.1589
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0023 0.0039
Schistosoma mansoni hypothetical protein 0.0039 0.1014 0.1734
Loa Loa (eye worm) hypothetical protein 0.0117 0.3862 0.3862
Echinococcus multilocularis jun protein 0.009 0.2895 0.2895
Brugia malayi hypothetical protein 0.0071 0.2188 0.2188
Loa Loa (eye worm) hexokinase 0.0108 0.3521 0.3521
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.105 0.105
Onchocerca volvulus Hexokinase homolog 0.0108 0.3521 0.6021
Echinococcus multilocularis hexokinase 0.0171 0.5847 0.5847
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0023 0.0039
Brugia malayi hexokinase 0.0171 0.5847 0.5847

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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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