Detailed information for compound 865809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.44 | Formula: C21H23N5O2
  • H donors: 2 H acceptors: 2 LogP: 3.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCN(CC1)Cc1ccccc1)N=Nc1c(O)[nH]c2c1cccc2
  • InChi: 1S/C21H23N5O2/c27-19(23-24-20-17-8-4-5-9-18(17)22-21(20)28)15-26-12-10-25(11-13-26)14-16-6-2-1-3-7-16/h1-9,22,28H,10-15H2
  • InChiKey: REUZGBAVPYQCEW-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
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) matrixin family protein 0.0307 0.4537 0.6293
Giardia lamblia Rab geranylgeranyltransferase 0.0324 0.4997 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0169 0.0684 0.5
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0324 0.4997 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.0684 0.0949
Toxoplasma gondii hypothetical protein 0.024 0.2662 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0324 0.4997 0.6931
Brugia malayi Matrixin family protein 0.0335 0.5307 0.7361
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0403 0.721 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0307 0.4537 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0403 0.721 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0324 0.4997 0.6931
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0324 0.4997 0.6155
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0324 0.4997 0.5134
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0504 1 1
Onchocerca volvulus Matrilysin homolog 0.0307 0.4537 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0324 0.4997 0.5134
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0403 0.721 0.4423
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0169 0.0684 0.0949
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0403 0.721 1
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0403 0.721 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0324 0.4997 0.5134
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0403 0.721 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0403 0.721 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0169 0.0684 0.5
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0324 0.4997 0.5
Loa Loa (eye worm) matrixin family protein 0.0335 0.5307 0.7361
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0403 0.721 0.4423
Loa Loa (eye worm) hypothetical protein 0.0324 0.4997 0.6931
Brugia malayi Hemopexin family protein 0.0196 0.1455 0.2018
Mycobacterium ulcerans hydrolase 0.0169 0.0684 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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