Detailed information for compound 2151373

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1144.28 | Formula: C50H64Cl4N6O12S2
  • H donors: 4 H acceptors: 6 LogP: 5.24 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)O[C@@H]1[C@H](Cc2c1cc(Cl)cc2Cl)N(C)C)NCCOCCOCCNS(=O)(=O)c1ccc(cc1)O[C@@H]1[C@H](Cc2c1cc(Cl)cc2Cl)N(C)C
  • InChi: InChI=1S/C50H64Cl4N6O12S2/c1-59(2)45-31-39-41(27-33(51)29-43(39)53)49(45)71-35-5-9-37(10-6-35)73(63,64)57-17-21-69-25-23-67-19-15-55-47(61)13-14-48(62)56-16-20-68-24-26-70-22-18-58-74(65,66)38-11-7-36(8-12-38)72-50-42-28-34(52)30-44(54)40(42)32-46(50)60(3)4/h5-12,27-30,45-46,49-50,57-58H,13-26,31-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1
  • InChiKey: BJMZTIXUXWQYIF-UZYAJYSRSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 9, subfamily A (NHE3, cation proton antiporter 3), member 3 No references
Rattus norvegicus Sodium/hydrogen exchanger 3 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum Sodium/hydrogen exchanger 2, putative Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) sodium/hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum Sodium/hydrogen exchanger 2, putative Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein Get druggable targets OG5_127664 All targets in OG5_127664
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma mansoni sodium/hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) NHE-3 Get druggable targets OG5_127664 All targets in OG5_127664
Giardia lamblia Sodium/hydrogen exchanger 3 Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664
Brugia malayi sodium/hydrogen exchanger 3 family protein Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Schistosoma japonicum ko:K03316 monovalent cation:H+ antiporter, CPA1 family, putative Get druggable targets OG5_127664 All targets in OG5_127664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger Get druggable targets OG5_127664 All targets in OG5_127664
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) Get druggable targets OG5_127664 All targets in OG5_127664
Onchocerca volvulus Sodium\/hydrogen exchanger homolog Get druggable targets OG5_127664 All targets in OG5_127664

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 multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0199 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0199 1 0.5
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0199 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 1 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 0.0199 1 1
Loa Loa (eye worm) hypothetical protein 0.0199 1 0.5
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0199 1 0.5
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0199 1 0.5
Giardia lamblia Sodium/hydrogen exchanger 3 0.0199 1 0.5
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0199 1 0.5
Echinococcus granulosus sodium:hydrogen exchanger 0.0199 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0199 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0199 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0199 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 1 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0199 1 1
Schistosoma mansoni sodium/hydrogen exchanger 0.0199 1 0.5
Echinococcus granulosus sodium:hydrogen exchanger 0.0199 1 1
Loa Loa (eye worm) NHE-3 0.0199 1 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 0.0199 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0199 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0199 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.8 Inhibition of human NHE3-mediated sodium-dependant hydrogen ion antiport in Opossum kidney cells preincubated in NH4Cl-HEPES buffer containing BCECF-AM dye followed by washout with ammonium free HEPES and subsequent addition of compound in presence of NHE1 antagonist EIPA by fluorescence assay PATENT. No reference
IC50 (binding) = 8.4 Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossum kidney cells preincubated in NH4Cl-HEPES buffer containing BCECF-AM dye followed by washout with ammonium free HEPES and subsequent addition of compound in presence of NHE1 antagonist EIPA by fluorescence assay PATENT. 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.
 
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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.