Detailed information for compound 171937

Basic information

Technical information
  • TDR Targets ID: 171937
  • Name: 1-[1-[2-methoxy-4-(1-pyridin-3-ylethoxy)benzo yl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
  • MW: 487.547 | Formula: C28H29N3O5
  • H donors: 0 H acceptors: 3 LogP: 3.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC(c1cccnc1)C
  • InChi: 1S/C28H29N3O5/c1-19(20-7-5-13-29-17-20)36-23-9-10-24(26(16-23)34-2)27(32)30-14-11-22(12-15-30)31-25-8-4-3-6-21(25)18-35-28(31)33/h3-10,13,16-17,19,22H,11-12,14-15,18H2,1-2H3
  • InChiKey: GYIPLZXDPSSLOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[1-[2-methoxy-4-[1-(3-pyridyl)ethoxy]benzoyl]-4-piperidyl]-4H-3,1-benzoxazin-2-one
  • 1-[1-[[2-methoxy-4-[1-(3-pyridyl)ethoxy]phenyl]-oxomethyl]-4-piperidinyl]-4H-3,1-benzoxazin-2-one
  • 1-[1-[2-methoxy-4-(1-pyridin-3-ylethoxy)phenyl]carbonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0669 0.5 0.5
Brugia malayi Isocitrate dehydrogenase 0.0669 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0669 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0669 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0669 0.5 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0669 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0669 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0669 0.5 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0669 0.5 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0669 0.5 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0669 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0669 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0669 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0669 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0669 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0669 0.5 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0669 0.5 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0669 0.5 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0669 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) = 1.2 mg kg-1 Compound was evaluated for its ability to antagonize rat OT-induced uterine contractile response in the vehicle treated group by 50% ChEMBL. 9873680
Cmax (ADMET) = 3.8 uM equiv Maximum plasma concentration of the compound after 20 mg/kg oral administration in rat ChEMBL. 9873680
F (ADMET) = 30 % Oral bioavailability in rat ChEMBL. 9873680
Ki (binding) = 5.4 nM Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells ChEMBL. 9873680
Ki (binding) = 5.4 nM Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells ChEMBL. 9873680
Ki (binding) = 12 nM Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine ChEMBL. 9873680
Ki (binding) = 12 nM Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine ChEMBL. 9873680
T1/2 (ADMET) = 30 min Half life period of the compound after 3 mg/kg iv administration ChEMBL. 9873680

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.