Detailed information for compound 142706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.714 | Formula: C28H27NO3S3
  • H donors: 1 H acceptors: 3 LogP: 6.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NS(=O)(=O)c1cccs1)CCc1ccccc1c1ccccc1CSCCc1ccccc1
  • InChi: 1S/C28H27NO3S3/c30-27(29-35(31,32)28-15-8-19-34-28)17-16-23-11-4-6-13-25(23)26-14-7-5-12-24(26)21-33-20-18-22-9-2-1-3-10-22/h1-15,19H,16-18,20-21H2,(H,29,30)
  • InChiKey: XNLHIHZVDIHXJA-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 prostaglandin E receptor 1 (subtype EP1), 42kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 2 (subtype EP2), 53kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 4 (subtype EP4) 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
Schistosoma mansoni hypothetical protein 0.0184 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.018 0.8848 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.018 0.8848 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 1 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.018 0.8848 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0184 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0184 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0184 1 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0184 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0184 1 1
Brugia malayi Kringle domain containing protein 0.0184 1 1
Onchocerca volvulus 0.0184 1 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0184 1 1
Leishmania major hypothetical protein, conserved 0.0184 1 0.5
Toxoplasma gondii kringle domain-containing protein 0.0184 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.018 0.8848 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.018 0.8848 0.5
Trichomonas vaginalis hypothetical protein 0.018 0.8848 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.083 uM Binding affinity at human Prostanoid EP1 receptor. ChEMBL. 12182865
Ki (binding) = 0.083 uM Binding affinity at human Prostanoid EP1 receptor. ChEMBL. 12182865
Ki (binding) = 0.51 uM Binding affinity at human Prostanoid EP3 receptor. ChEMBL. 12182865
Ki (binding) = 0.51 uM Binding affinity at human Prostanoid EP3 receptor. ChEMBL. 12182865
Ki (binding) = 1.5 uM Binding affinity at human Prostanoid EP4 receptor. ChEMBL. 12182865
Ki (binding) = 1.5 uM Binding affinity at human Prostanoid EP4 receptor. ChEMBL. 12182865
Ki (binding) = 3.8 uM Binding affinity at human Prostanoid EP2 receptor. ChEMBL. 12182865
Ki (binding) = 3.8 uM Binding affinity at human Prostanoid EP2 receptor. ChEMBL. 12182865

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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