Detailed information for compound 1877661

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.352 | Formula: C17H19N3O2
  • H donors: 1 H acceptors: 2 LogP: 2.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CC(=O)N/N=C(/c1cccnc1)\C
  • InChi: 1S/C17H19N3O2/c1-3-22-16-8-6-14(7-9-16)11-17(21)20-19-13(2)15-5-4-10-18-12-15/h4-10,12H,3,11H2,1-2H3,(H,20,21)/b19-13+
  • InChiKey: ISUFFHRIZQUVKB-CPNJWEJPSA-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
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4125 1
Mycobacterium ulcerans hypothetical protein 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.2745 0.2745
Plasmodium falciparum cysteine repeat modular protein 1 0.0041 0.2745 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4125 0.4125
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4125 1
Brugia malayi hypothetical protein 0.0043 0.2976 0.2976
Entamoeba histolytica hypothetical protein 0.0043 0.2976 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4125 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4125 1
Onchocerca volvulus 0.0103 0.8745 0.8745
Entamoeba histolytica hypothetical protein 0.0043 0.2976 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2976 0.7216
Toxoplasma gondii kringle domain-containing protein 0.0041 0.2745 0.5
Leishmania major hypothetical protein, conserved 0.0041 0.2745 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4125 0.4125
Echinococcus granulosus tissue type plasminogen activator 0.0041 0.2745 0.6654
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2976 0.7216
Brugia malayi Protein kinase domain containing protein 0.0041 0.2745 0.2745
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0116 1 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0041 0.2745 0.2745
Entamoeba histolytica hypothetical protein 0.0043 0.2976 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4125 0.4125
Echinococcus multilocularis tissue type plasminogen activator 0.0041 0.2745 0.6654
Loa Loa (eye worm) hypothetical protein 0.0041 0.2745 0.2745
Onchocerca volvulus 0.0041 0.2745 0.2745
Onchocerca volvulus 0.0116 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.2976 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.2745 0.5
Brugia malayi Kringle domain containing protein 0.0041 0.2745 0.2745
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0041 0.2745 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2976 0.2976
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4125 0.4125
Schistosoma mansoni hypothetical protein 0.0043 0.2976 0.2976
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4125 0.4125

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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