Detailed information for compound 279999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.714 | Formula: C30H39N3O3S
  • H donors: 2 H acceptors: 2 LogP: 5.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)CC(CCC2)NCC1CCN(CC1)CCNS(=O)(=O)c1cccc2c1cccc2
  • InChi: 1S/C30H39N3O3S/c1-36-28-13-12-24-7-4-9-27(20-26(24)21-28)31-22-23-14-17-33(18-15-23)19-16-32-37(34,35)30-11-5-8-25-6-2-3-10-29(25)30/h2-3,5-6,8,10-13,21,23,27,31-32H,4,7,9,14-20,22H2,1H3
  • InChiKey: QEMYWIPVNFBRSI-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 neuropeptide Y receptor Y1 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y5 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
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.13 0.6402 0.9458
Loa Loa (eye worm) hypothetical protein 0.0965 0.4345 0.4345
Loa Loa (eye worm) serotonin transporter b 0.13 0.6402 0.6402
Loa Loa (eye worm) hypothetical protein 0.13 0.6402 0.6402
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1309 0.6454 1
Loa Loa (eye worm) hypothetical protein 0.1888 1 1
Loa Loa (eye worm) hypothetical protein 0.13 0.6402 0.6402
Loa Loa (eye worm) solute carrier family 6 member 4 0.13 0.6402 0.6402
Treponema pallidum sodium- and chloride- dependent transporter 0.13 0.6402 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1888 1 0.5
Echinococcus granulosus serotonin transporter 0.13 0.6402 0.9458
Loa Loa (eye worm) norepinephrine transporter 0.13 0.6402 0.6402
Loa Loa (eye worm) hypothetical protein 0.13 0.6402 0.6402
Trypanosoma brucei C-8 sterol isomerase, putative 0.1888 1 0.5
Echinococcus multilocularis serotonin transporter 0.13 0.6402 0.9919
Schistosoma mansoni retinoic acid receptor RXR 0.136 0.6768 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.136 0.6768 1
Onchocerca volvulus 0.13 0.6402 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.13 0.6402 0.9458
Leishmania major C-8 sterol isomerase-like protein 0.1888 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.000000045 M Concentration that inhibited 50% of total specific binding of [125I]-PYY ligand to human NPY-Y5 receptor ChEMBL. 11858996
IC50 (binding) = 0.000000045 M Concentration that inhibited 50% of total specific binding of [125I]-PYY ligand to human NPY-Y5 receptor ChEMBL. 11858996
IC50 (binding) = 0.000014 M Concentration of the compound that inhibited 50% of total specific binding of [125I]-PYY ligand to human NPY-Y1 receptor ChEMBL. 11858996
IC50 (binding) = 0.000014 M Concentration of the compound that inhibited 50% of total specific binding of [125I]-PYY ligand to human NPY-Y1 receptor ChEMBL. 11858996

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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