Detailed information for compound 31916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.619 | Formula: C32H31N5O5
  • H donors: 2 H acceptors: 4 LogP: 2.73 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1C(=O)C(NC(=O)CCCC(=O)C)N=C(c2c1cccc2)c1ccccc1)NC1=NOC(C1)c1ccccc1
  • InChi: 1S/C32H31N5O5/c1-21(38)11-10-18-28(39)34-31-32(41)37(20-29(40)33-27-19-26(42-36-27)22-12-4-2-5-13-22)25-17-9-8-16-24(25)30(35-31)23-14-6-3-7-15-23/h2-9,12-17,26,31H,10-11,18-20H2,1H3,(H,34,39)(H,33,36,40)
  • InChiKey: GPCQDPMKSUIXOO-UHFFFAOYSA-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 oxytocin receptor Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0478 0.0911 0.0932
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0478 0.0911 0.0932
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0382 0.0693 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0478 0.0911 0.0839
Loa Loa (eye worm) hypothetical protein 0.3531 0.7787 0.9376
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0226 0.0341 0.0341
Schistosoma mansoni steroid hormone receptor ad4bp 0.0478 0.0911 0.077
Schistosoma mansoni nuclear receptor 0.0226 0.0341 0.0192
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0478 0.0911 0.0911
Schistosoma mansoni RAR-like nuclear receptor 0.0478 0.0911 0.077
Brugia malayi hypothetical protein 0.0253 0.0402 0.0307
Echinococcus granulosus poly (ADP ribose) polymerase 0.0121 0.0106 0.0106
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0467 0.0885 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0478 0.0911 0.0911
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.0152 0.0023
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0478 0.0911 0.077
Loa Loa (eye worm) nuclear hormone receptor 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0253 0.0402 0.0307
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0253 0.0402 0.0307
Schistosoma mansoni nuclear receptor 0.0226 0.0341 0.0192
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0226 0.0341 0.0227
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) nuclear receptor NHR-67 0.0226 0.0341 0.0233
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0478 0.0911 0.0911
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0382 0.0693 0.0605
Loa Loa (eye worm) hypothetical protein 0.0382 0.0693 0.0665
Echinococcus multilocularis thyroid hormone receptor alpha 0.0478 0.0911 0.0839
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Echinococcus granulosus poly ADP ribose polymerase 1 0.046 0.0869 0.0869
Brugia malayi Nuclear hormone receptor E75 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Brugia malayi nuclear hormone receptor 0.3757 0.8295 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0478 0.0911 0.0932
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0478 0.0911 0.0932
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0478 0.0911 0.077
Schistosoma mansoni thyroid hormone receptor 0.0478 0.0911 0.077
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.0143 0.0143
Loa Loa (eye worm) DR-78 0.0226 0.0341 0.0233
Echinococcus multilocularis ecdysone induced protein 78C 0.0478 0.0911 0.0839
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.401 0.8864 1
Echinococcus granulosus nuclear receptor nhr 48 0.0226 0.0341 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0478 0.0911 0.0932
Echinococcus granulosus WGR domain containing protein 0.0195 0.0273 0.0273
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0253 0.0402 0.0254
Brugia malayi hypothetical protein 0.0253 0.0402 0.0307
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0478 0.0911 0.0932
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0478 0.0911 0.0932
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0478 0.0911 0.0911
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0478 0.0911 0.0932
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Echinococcus granulosus FTZ F1 alpha 0.0478 0.0911 0.0911
Brugia malayi nuclear receptor RXR 0.0253 0.0402 0.0307
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0478 0.0911 0.0932
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0382 0.0693 0.055
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0478 0.0911 0.0932
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0478 0.0911 0.0839
Brugia malayi steroid hormone receptor 0.0478 0.0911 0.0932
Schistosoma mansoni nuclear hormone receptor 0.0226 0.0341 0.0192
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Brugia malayi nuclear receptor NHR-88 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0226 0.0341 0.0227
Brugia malayi Steroid receptor seven-up type 2 0.0478 0.0911 0.0932
Schistosoma mansoni coup transcription factor 0.0478 0.0911 0.077
Echinococcus granulosus poly (ADP ribose) polymerase 0.0195 0.0273 0.0273
Echinococcus granulosus Nuclear hormone receptor HR96 0.0226 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Brugia malayi nuclear receptor RXR 0.0226 0.0341 0.0233
Brugia malayi hypothetical protein 0.0226 0.0341 0.0233
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0478 0.0911 0.077
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0226 0.0341 0.0233
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0226 0.0341 0.0227
Schistosoma mansoni retinoic acid receptor RXR 0.4514 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0226 0.0341 0.0227
Echinococcus granulosus thyroid hormone receptor alpha 0.0226 0.0341 0.0341
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0226 0.0341 0.0192
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0226 0.0341 0.0227
Brugia malayi nuclear hormone receptor 0.0478 0.0911 0.0932
Brugia malayi orphan nuclear receptor NR2E1 0.0226 0.0341 0.0233
Brugia malayi photoreceptor-specific nuclear receptor 0.0478 0.0911 0.0932
Loa Loa (eye worm) hypothetical protein 0.0274 0.0449 0.0365
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.4261 0.9431 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0478 0.0911 0.0668
Onchocerca volvulus Bile acid receptor homolog 0.0478 0.0911 0.0668
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0478 0.0911 0.077
Onchocerca volvulus 0.0478 0.0911 0.0668
Schistosoma mansoni poly [ADP-ribose] polymerase 0.046 0.0869 0.0729
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0261 0.042 0.0329
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0478 0.0911 0.0932
Schistosoma mansoni zinc finger protein 0.0226 0.0341 0.0192
Schistosoma mansoni nuclear hormone receptor 0.0478 0.0911 0.077
Loa Loa (eye worm) hypothetical protein 0.0253 0.0402 0.0307
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Brugia malayi nuclear receptor NHR-88 0.0478 0.0911 0.0932
Brugia malayi hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0478 0.0911 0.0932
Brugia malayi conserved hypotetical protein 0.0226 0.0341 0.0233
Schistosoma mansoni nuclear hormone receptor 0.0226 0.0341 0.0192
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0478 0.0911 0.0932
Echinococcus granulosus ecdysone induced protein 78C 0.0478 0.0911 0.0911
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0478 0.0911 0.0911
Brugia malayi Nuclear hormone receptor-like 1 0.0478 0.0911 0.0932
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0478 0.0911 0.0932
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0478 0.0911 0.0932
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0478 0.0911 0.0932
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0478 0.0911 0.0839
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0226 0.0341 0.0192
Brugia malayi Nuclear hormone receptor-like 1 0.0253 0.0402 0.0307
Schistosoma mansoni thyroid hormone receptor 0.0478 0.0911 0.077
Echinococcus granulosus poly adp ribose polymerase 2 0.0382 0.0693 0.0693
Brugia malayi nuclear hormone receptor family member nhr-6 0.0226 0.0341 0.0233
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0324 0.0563 0.0417
Loa Loa (eye worm) steroid hormone receptor 0.0478 0.0911 0.0932
Loa Loa (eye worm) nuclear receptor nhr-7B 0.3757 0.8295 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0478 0.0911 0.0932
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0478 0.0911 0.0932
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0478 0.0911 0.0932
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0253 0.0402 0.0254
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0478 0.0911 0.0839
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0478 0.0911 0.0839
Brugia malayi Nuclear hormone receptor-like 1 0.0253 0.0402 0.0307
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.046 0.0869 1
Trypanosoma brucei poly(adp-ribose) polymerase 0.0382 0.0693 0.5
Brugia malayi tailless protein 0.0226 0.0341 0.0233
Echinococcus multilocularis FTZ F1 alpha 0.0478 0.0911 0.0839
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Brugia malayi Nuclear hormone receptor E75 0.0226 0.0341 0.0233
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0226 0.0341 0.0341
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0478 0.0911 0.0911
Loa Loa (eye worm) hypothetical protein 0.0253 0.0402 0.0307
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0478 0.0911 0.077
Brugia malayi WGR domain containing protein 0.0382 0.0693 0.0665
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0478 0.0911 0.0932
Brugia malayi ecdysone receptor 0.0226 0.0341 0.0233
Brugia malayi WGR domain containing protein 0.046 0.0869 0.0881
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0253 0.0402 0.0292
Echinococcus granulosus Nuclear hormone receptor HR96 0.0226 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Loa Loa (eye worm) hypothetical protein 0.0253 0.0402 0.0307
Brugia malayi nuclear receptor NHR-67 0.0226 0.0341 0.0233
Brugia malayi ecdysteroid receptor 0.0478 0.0911 0.0932
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0478 0.0911 0.0839
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0253 0.0402 0.0402
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0382 0.0693 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0226 0.0341 0.0192
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0478 0.0911 0.077
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0253 0.0402 0.0307
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.046 0.0869 0.0794
Loa Loa (eye worm) hypothetical protein 0.0478 0.0911 0.0932
Loa Loa (eye worm) hypothetical protein 0.0226 0.0341 0.0233
Brugia malayi nuclear hormone receptor family member odr-7 0.0226 0.0341 0.0233

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > -5.5 Inhibition of binding of [3H]-oxytocin with human oxytocin receptor ChEMBL. 11392542
Log Ki (binding) > 5.5 Inhibition of binding of [3H]-oxytocin with human oxytocin receptor ChEMBL. 11392542

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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