Detailed information for compound 35136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 633.668 | Formula: C32H31N3O9S
  • H donors: 6 H acceptors: 8 LogP: 6.62 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCC/N=C(/N/N=C/c1cc2CCc3c(c2c(c1C(=O)O)O)c(O)c1c(c3OC)C(=O)c2c(C1=O)cc(c(c2O)C)O)\S
  • InChi: 1S/C32H31N3O9S/c1-4-5-6-9-33-32(45)35-34-12-15-10-14-7-8-16-21(19(14)27(39)20(15)31(42)43)28(40)23-24(30(16)44-3)29(41)22-17(26(23)38)11-18(36)13(2)25(22)37/h10-12,36-37,39-40H,4-9H2,1-3H3,(H,42,43)(H2,33,35,45)/b34-12+
  • InChiKey: RMBSIESIJDLVPL-PONZDJLKSA-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 steroid sulfatase (microsomal), isozyme S Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_130476 All targets in OG5_130476

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans arylsulfatase AtsB steroid sulfatase (microsomal), isozyme S 583 aa 470 aa 23.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0147 0.1975 0.2112
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.0249 0.6059 1
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0331 0.9348 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.018 0.3289 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0331 0.9348 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Schistosoma mansoni methylthioadenosine phosphorylase 0.0331 0.9348 1
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.018 0.3289 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.0331 0.9348 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0331 0.9348 1
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0331 0.9348 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0331 0.9348 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.018 0.3289 0.5
Leishmania major methylthioadenosine phosphorylase, putative 0.0331 0.9348 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Echinococcus multilocularis purine nucleoside phosphorylase 0.018 0.3289 0.3519
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0331 0.9348 0.5
Brugia malayi MTAP 0.0331 0.9348 0.9029
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0331 0.9348 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.018 0.3289 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 uM Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes) ChEMBL. 11992772
IC50 (binding) = 13 uM Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes) ChEMBL. 11992772

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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