Detailed information for compound 42421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 634.645 | Formula: C34H33F3N4O5
  • H donors: 0 H acceptors: 3 LogP: 4.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc2c(c1)cc(o2)CN1CCC(CC1)n1cc(ccc1=O)C(F)(F)F)N1CCC(CC1)N1C(=O)OCc2c1cccc2
  • InChi: 1S/C34H33F3N4O5/c35-34(36,37)25-6-8-31(42)40(19-25)26-9-13-38(14-10-26)20-28-18-24-17-22(5-7-30(24)46-28)32(43)39-15-11-27(12-16-39)41-29-4-2-1-3-23(29)21-45-33(41)44/h1-8,17-19,26-27H,9-16,20-21H2
  • InChiKey: HAOPKRIOLHXGOQ-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
Entamoeba histolytica hypothetical protein 0.0949 0.5 0.5
Echinococcus multilocularis poly(ADP ribose) glycohydrolase 0.0949 0.5 0.5
Trypanosoma brucei poly(ADP-ribose) glycohydrolase, putative 0.0949 0.5 0.5
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0949 0.5 0.5
Entamoeba histolytica poly(ADP-ribose) glycohydrolase, putative 0.0949 0.5 0.5
Schistosoma mansoni poly(ADP-ribose) glycohydrolase 0.0949 0.5 0.5
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.0949 0.5 0.5
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0949 0.5 0.5
Loa Loa (eye worm) Poly(ADP-ribose) glycohydrolase 0.0949 0.5 0.5
Echinococcus granulosus polyADP ribose glycohydrolase 0.0949 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 12000 ng hr ml-1 Tested for the pharmacokinetic parameter in rat and expressed as area under curve ChEMBL. 11992787
Binding (binding) = 93 % Compound was tested for Serum albumin binding ChEMBL. 11992787
Binding (binding) = 93 % Compound was tested for Serum albumin binding ChEMBL. 11992787
Cl (ADMET) = 6 ml min-1 kg-1 Serum concentration for 50% inhibition of uterine contractility response to oxytocin in rat ChEMBL. 11992787
F (ADMET) = 79 % Bioavailability in rat ChEMBL. 11992787
HSA shift (binding) = 4 Tested for ratio of displacement of 3H oxytocin from human OT in presence and absence of 50 mg/mL human serum albumin ChEMBL. 11992787
HSA shift (binding) = 4 Tested for ratio of displacement of 3H oxytocin from human OT in presence and absence of 50 mg/mL human serum albumin ChEMBL. 11992787
Ki (binding) = -6.1 Displacement of 3[H]oxytocin from human oxytocin receptor ChEMBL. 11992787
Log Ki (binding) = 6.1 Displacement of 3[H]oxytocin from human oxytocin receptor ChEMBL. 11992787
T1/2 (ADMET) = 1.7 hr Compound was tested for its half life in rat ChEMBL. 11992787

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.

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