Detailed information for compound 1553684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.641 | Formula: C26H35N3S
  • H donors: 1 H acceptors: 0 LogP: 5.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC[C@@H](N1CC1CCN(CC1)CCCCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C26H35N3S/c30-26-27-20-25(19-23-12-5-2-6-13-23)29(26)21-24-14-17-28(18-15-24)16-8-7-11-22-9-3-1-4-10-22/h1-6,9-10,12-13,24-25H,7-8,11,14-21H2,(H,27,30)/t25-/m0/s1
  • InChiKey: FDUYNNQAXBGUDS-VWLOTQADSA-N  

Network

Hover on a compound node to display the structore

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 geminin, DNA replication inhibitor 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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0201 0.9649 0.9649
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0201 0.9649 0.9649
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0201 0.9649 0.9649
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0201 0.9649 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0201 0.9649 0.9649
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0201 0.9649 0.9649
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0201 0.9649 0.9649
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0201 0.9649 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0201 0.9649 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0201 0.9649 1
Onchocerca volvulus 0.0201 0.9649 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0201 0.9649 0.9649
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0201 0.9649 0.9649
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0106 0.1033 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0201 0.9649 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0201 0.9649 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0106 0.1033 0.1033
Brugia malayi hypothetical protein 0.0106 0.1033 0.1071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0201 0.9649 0.9649
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1071
Brugia malayi nuclear receptor RXR 0.0106 0.1033 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0201 0.9649 0.9649
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0201 0.9649 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0201 0.9649 0.9649
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0201 0.9649 0.9649
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0201 0.9649 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0201 0.9649 0.9649
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0106 0.1033 0.1033
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0106 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1071
Echinococcus granulosus ecdysone induced protein 78C 0.0201 0.9649 0.9649
Brugia malayi Nuclear hormone receptor-like 1 0.0106 0.1033 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0201 0.9649 0.9649
Brugia malayi steroid hormone receptor 0.0201 0.9649 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0201 0.9649 0.9649
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0201 0.9649 0.9649
Brugia malayi photoreceptor-specific nuclear receptor 0.0201 0.9649 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0201 0.9649 0.9649
Schistosoma mansoni nuclear hormone receptor 0.0201 0.9649 0.9649
Brugia malayi hypothetical protein 0.0106 0.1033 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0201 0.9649 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0201 0.9649 1
Brugia malayi Steroid receptor seven-up type 2 0.0201 0.9649 1
Echinococcus granulosus FTZ F1 alpha 0.0201 0.9649 0.9649
Schistosoma mansoni coup transcription factor 0.0201 0.9649 0.9649
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0201 0.9649 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0201 0.9649 0.9649
Loa Loa (eye worm) steroid hormone receptor 0.0201 0.9649 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0201 0.9649 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0201 0.9649 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0201 0.9649 0.9649
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1033 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0201 0.9649 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0201 0.9649 0.9649
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0106 0.1033 0.1033
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0201 0.9649 0.9649
Brugia malayi nuclear receptor NHR-88 0.0201 0.9649 1
Brugia malayi Nuclear hormone receptor-like 1 0.0106 0.1033 0.1071
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0201 0.9649 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0201 0.9649 0.9649
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0201 0.9649 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.9649 1
Echinococcus multilocularis FTZ F1 alpha 0.0201 0.9649 0.9649
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0201 0.9649 0.9649
Brugia malayi nuclear hormone receptor 0.0201 0.9649 1
Schistosoma mansoni RAR-like nuclear receptor 0.0201 0.9649 0.9649
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0201 0.9649 1
Schistosoma mansoni retinoic acid receptor RXR 0.0201 0.9649 0.9649
Schistosoma mansoni thyroid hormone receptor 0.0201 0.9649 0.9649
Brugia malayi ecdysteroid receptor 0.0201 0.9649 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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