Detailed information for compound 442075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.302 | Formula: C14H16N4O2
  • H donors: 3 H acceptors: 1 LogP: 1.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)c1cc(c(o1)C(=O)N=C(N)N)N)C
  • InChi: 1S/C14H16N4O2/c1-7-3-4-8(2)9(5-7)11-6-10(15)12(20-11)13(19)18-14(16)17/h3-6H,15H2,1-2H3,(H4,16,17,18,19)
  • InChiKey: JJIVIGRWRHEGTC-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 solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 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
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 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 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
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
Schistosoma mansoni 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
Brugia malayi sodium/hydrogen exchanger 3 family 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
Loa Loa (eye worm) hypothetical protein 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
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
Loa Loa (eye worm) NHE-3 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
Giardia lamblia Sodium/hydrogen exchanger 3 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

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
Giardia lamblia Sodium/hydrogen exchanger 3 0.0066 0.1044 0.5
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0066 0.1044 1
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0066 0.1044 0.1071
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0066 0.1044 1
Echinococcus granulosus sodium:hydrogen exchanger 0.0066 0.1044 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0054 0.0754 0.7224
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0066 0.1044 1
Echinococcus multilocularis sodium:hydrogen exchanger 0.0066 0.1044 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0066 0.1044 0.1044
Loa Loa (eye worm) hypothetical protein 0.0066 0.1044 0.1071
Loa Loa (eye worm) hypothetical protein 0.0066 0.1044 0.1071
Loa Loa (eye worm) hypothetical protein 0.0437 0.9524 0.977
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0066 0.1044 1
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0054 0.0754 0.7224
Brugia malayi nuclear hormone receptor 0.0447 0.9749 1
Loa Loa (eye worm) NHE-3 0.0066 0.1044 0.1071
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0066 0.1044 0.1044
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0066 0.1044 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0447 0.9749 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0066 0.1044 0.1044
Echinococcus multilocularis sodium:hydrogen exchanger 0.0066 0.1044 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1044 0.1071
Echinococcus granulosus sodium:hydrogen exchanger 0.0066 0.1044 1
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.0066 0.1044 0.1071
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0066 0.1044 0.1071
Schistosoma mansoni sodium/hydrogen exchanger 0.0066 0.1044 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0066 0.1044 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0066 0.1044 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.072 uM Inhibition of human NHE1 expressed in PS120 cells ChEMBL. 17189690
IC50 (binding) = 0.072 uM Inhibition of human NHE1 expressed in PS120 cells ChEMBL. 17189690

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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