Detailed information for compound 1372987

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.457 | Formula: C21H27N3O4
  • H donors: 0 H acceptors: 2 LogP: 2.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)C1CCCC1
  • InChi: 1S/C21H27N3O4/c1-26-17-7-4-8-18(13-17)27-15-19-14-20(22-28-19)21(25)24-11-9-23(10-12-24)16-5-2-3-6-16/h4,7-8,13-14,16H,2-3,5-6,9-12,15H2,1H3
  • InChiKey: BPLDZHXMCSKWKM-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.4592 1
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0213 0.4452 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0216 0.4592 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.4592 1
Brugia malayi ecdysteroid receptor 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0216 0.4592 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Echinococcus multilocularis glutamine synthetase 0.0332 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0216 0.4592 1
Mycobacterium ulcerans glutamine synthetase 0.0213 0.4452 0.5
Toxoplasma gondii glutamine synthetase, type I, putative 0.0213 0.4452 0.5
Plasmodium vivax glutamine synthetase, putative 0.0213 0.4452 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0216 0.4592 1
Onchocerca volvulus 0.0216 0.4592 1
Brugia malayi Steroid receptor seven-up type 2 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0216 0.4592 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0216 0.4592 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0216 0.4592 1
Brugia malayi nuclear receptor NHR-88 0.0216 0.4592 1
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0332 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0216 0.4592 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0216 0.4592 1
Trypanosoma brucei glutamine synthetase, putative 0.0332 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0216 0.4592 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0216 0.4592 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0216 0.4592 1
Brugia malayi nuclear hormone receptor 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0213 0.4452 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Trypanosoma cruzi glutamine synthetase, putative 0.0332 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Leishmania major glutamine synthetase, putative 0.0332 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0216 0.4592 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.4592 1
Loa Loa (eye worm) steroid hormone receptor 0.0216 0.4592 1
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0213 0.4452 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Trypanosoma cruzi glutamine synthetase, putative 0.0332 1 0.5
Plasmodium falciparum glutamine synthetase, putative 0.0213 0.4452 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0216 0.4592 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.4592 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.4592 1
Brugia malayi steroid hormone receptor 0.0216 0.4592 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 17.7828 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum 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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