Detailed information for compound 1991423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.799 | Formula: C36H44N10O4
  • H donors: 6 H acceptors: 6 LogP: 5.96 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCNC(=O)c1ccc(cc1)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(n1)Nc1ccc2c(c1)cn[nH]2
  • InChi: 1S/C36H44N10O4/c1-2-3-4-8-17-37-33(48)27-11-13-29(14-12-27)41-35-43-34(44-36(45-35)42-30-15-16-31-28(24-30)25-40-46-31)39-19-21-50-23-22-49-20-18-38-32(47)26-9-6-5-7-10-26/h5-7,9-16,24-25H,2-4,8,17-23H2,1H3,(H,37,48)(H,38,47)(H,40,46)(H3,39,41,42,43,44,45)
  • InChiKey: MOMUDORSDOUUSA-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
Rattus norvegicus Solute carrier organic anion transporter family member 2A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi prostaglandin transporter Get druggable targets OG5_139610 All targets in OG5_139610
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_139610 All targets in OG5_139610
Onchocerca volvulus Putative organic anion transporter Get druggable targets OG5_139610 All targets in OG5_139610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Organic anion transporting polypeptide 58Dc Solute carrier organic anion transporter family member 2A1   644 aa 669 aa 25.9 %
Brugia malayi sodium-independent organic anion transporter family protein Solute carrier organic anion transporter family member 2A1   644 aa 655 aa 28.6 %
Schistosoma japonicum Solute carrier organic anion transporter family member 5A1, putative Solute carrier organic anion transporter family member 2A1   644 aa 692 aa 27.3 %
Onchocerca volvulus Solute carrier organic anion transporter family member 2A1   644 aa 642 aa 26.3 %
Drosophila melanogaster Organic anion transporting polypeptide 74D Solute carrier organic anion transporter family member 2A1   644 aa 652 aa 28.4 %
Loa Loa (eye worm) hypothetical protein Solute carrier organic anion transporter family member 2A1   644 aa 633 aa 26.4 %
Schistosoma mansoni organic anion transporter Solute carrier organic anion transporter family member 2A1   644 aa 684 aa 27.0 %
Onchocerca volvulus Solute carrier organic anion transporter family member 2A1   644 aa 700 aa 30.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Solute carrier organic anion transporter family 0.0034 0.0295 1
Onchocerca volvulus Putative organic anion transporter 0.0034 0.0295 0.0219
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.0295 0.05
Loa Loa (eye worm) hypothetical protein 0.0023 0.0169 0.0287
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.0169 0.0287
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0034 0.0295 1
Onchocerca volvulus 0.0034 0.0295 0.0219
Schistosoma mansoni agrin 0.0023 0.0169 0.5738
Loa Loa (eye worm) hypothetical protein 0.0087 0.0927 0.1572
Trypanosoma cruzi MFS transporter, putative 0.0034 0.0295 0.5
Brugia malayi hypothetical protein 0.0034 0.0295 0.05
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.0169 0.0287
Brugia malayi secreted modular calcium-binding protein 1 0.0023 0.0169 0.0287
Brugia malayi hypothetical protein 0.0034 0.0295 0.05
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0034 0.0295 0.05
Onchocerca volvulus Putative organic anion transporter 0.0034 0.0295 0.0219
Onchocerca volvulus 0.0034 0.0295 0.0219
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.0169 0.0287
Schistosoma mansoni organic anion transporter 0.0034 0.0295 1
Schistosoma mansoni follistatin 0.0023 0.0169 0.5738
Echinococcus multilocularis expressed protein 0.0023 0.0169 0.0169
Brugia malayi prostaglandin transporter 0.051 0.59 1
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.0295 0.05
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Onchocerca volvulus 0.0034 0.0295 0.0219
Onchocerca volvulus Putative organic anion transporter 0.051 0.59 1
Echinococcus granulosus follistatin 0.0023 0.0169 0.5738
Loa Loa (eye worm) hypothetical protein 0.0023 0.0169 0.0287
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0034 0.0295 0.0295
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0034 0.0295 0.0295
Echinococcus multilocularis agrin 0.0023 0.0169 0.0169
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.0295 0.05
Toxoplasma gondii transporter, major facilitator family protein 0.0034 0.0295 1
Brugia malayi MH2 domain containing protein 0.0126 0.1386 0.2349
Loa Loa (eye worm) hypothetical protein 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Echinococcus multilocularis follistatin 0.0023 0.0169 0.0169
Onchocerca volvulus 0.0034 0.0295 0.0219
Loa Loa (eye worm) agrin synaptic family protein 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.0927 0.5
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.0034 0.0295 0.05
Onchocerca volvulus 0.0034 0.0295 0.0219
Schistosoma mansoni organic anion transporter 0.0034 0.0295 1
Brugia malayi SPARC precursor 0.0023 0.0169 0.0287
Loa Loa (eye worm) hypothetical protein 0.051 0.59 1
Echinococcus granulosus agrin 0.0023 0.0169 0.5738
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.0927 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.1386 0.2349
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.1386 0.2349

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1380 nM BindingDB_Patents: Inhibition Assay. MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 µL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 µL of chilled Waymouth buffer. Cells were then lysed with 100 µL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter. ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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