Detailed information for compound 205256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.725 | Formula: C31H39N3O3S
  • H donors: 2 H acceptors: 3 LogP: 5.24 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)CCC(C2Cc1cccnc1)NCC1CCC(CC1)CNS(=O)(=O)c1ccccc1
  • InChi: 1S/C31H39N3O3S/c1-37-27-14-15-29-26(19-27)13-16-31(30(29)18-25-6-5-17-32-20-25)33-21-23-9-11-24(12-10-23)22-34-38(35,36)28-7-3-2-4-8-28/h2-8,14-15,17,19-20,23-24,30-31,33-34H,9-13,16,18,21-22H2,1H3/t23?,24-,30?,31?
  • InChiKey: OMXFBWUCMLOHPQ-UVJAHIPWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus microtubule associated protein 2 0.0837 0.6884 0.6724
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0189 0.1273 0.1273
Echinococcus granulosus presenilin 0.0201 0.138 0.0936
Echinococcus granulosus biogenic amine 5HT receptor 0.0133 0.0791 0.0317
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0166 0.0166
Brugia malayi gamma-secretase subunit pen-2 0.0189 0.1273 0.1273
Brugia malayi Pre-SET motif family protein 0.0252 0.1826 0.1826
Trichomonas vaginalis set domain proteins, putative 0.0287 0.2128 1
Echinococcus multilocularis serotonin receptor 0.0133 0.0791 0.0317
Loa Loa (eye worm) hypothetical protein 0.006 0.0166 0.0166
Schistosoma mansoni biogenic amine (5HT) receptor 0.0133 0.0791 0.0791
Brugia malayi Presenilin-like protein At2g29900 0.007 0.0251 0.0251
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0201 0.138 0.5433
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0166 0.0166
Echinococcus multilocularis serotonin receptor 0.0133 0.0791 0.0317
Toxoplasma gondii hypothetical protein 0.007 0.0251 1
Echinococcus granulosus presenilin enhancer 2 0.0189 0.1273 0.0824
Trypanosoma cruzi Aph-1 protein, putative 0.0467 0.3678 1
Echinococcus multilocularis presenilin 0.0201 0.138 0.0936
Schistosoma mansoni microtubule-associated protein tau 0.0837 0.6884 0.6884
Brugia malayi hypothetical protein 0.0098 0.0489 0.0489
Brugia malayi hypothetical protein 0.007 0.0251 0.0251
Brugia malayi hypothetical protein 0.0098 0.0489 0.0489
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0201 0.138 0.138
Brugia malayi Presenilin spe-4 0.007 0.0251 0.0251
Loa Loa (eye worm) presenilin spe-4 0.007 0.0251 0.0251
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0201 0.138 0.3516
Onchocerca volvulus 0.0287 0.2128 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0489 0.0489
Schistosoma mansoni gamma-secretase subunit aph-1 0.1197 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0791 0.0791
Echinococcus multilocularis presenilin enhancer 2 0.0189 0.1273 0.0824
Brugia malayi Presenilin spe-4 0.007 0.0251 0.0251
Brugia malayi hypothetical protein 0.007 0.0251 0.0251
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0201 0.138 0.5433
Brugia malayi Presenilin family protein 0.0201 0.138 0.138
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0201 0.138 1
Schistosoma mansoni hypothetical protein 0.0098 0.0489 0.0489
Echinococcus multilocularis gamma secretase subunit aph 1 0.1197 1 1
Brugia malayi Presenilin spe-4 0.007 0.0251 0.0251
Echinococcus multilocularis microtubule associated protein 2 0.0837 0.6884 0.6724
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1197 1 1
Echinococcus granulosus gamma secretase subunit aph 1 0.1197 1 1
Trypanosoma brucei Aph-1 protein, putative 0.0467 0.3678 1
Trypanosoma cruzi Aph-1 protein, putative 0.0467 0.3678 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0201 0.138 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0166 0.0166
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.1826 0.1826
Loa Loa (eye worm) hypothetical protein 0.0133 0.0791 0.0791
Brugia malayi hypothetical protein 0.007 0.0251 0.0251
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0201 0.138 0.5433

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK-293 cell membranes. ChEMBL. 10669561

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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