Detailed information for compound 1525452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.984 | Formula: C23H32ClN5O4
  • H donors: 2 H acceptors: 1 LogP: 2.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1ccc(cc1)C(=O)N=C(N)N.Cl
  • InChi: 1S/C23H31N5O4.ClH/c1-30-19-9-8-18(20(31-2)21(19)32-3)15-28-12-10-27(11-13-28)14-16-4-6-17(7-5-16)22(29)26-23(24)25;/h4-9H,10-15H2,1-3H3,(H4,24,25,26,29);1H
  • InChiKey: XGPRRNZPKLUTTD-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
Rattus norvegicus Sodium/hydrogen exchanger 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 multilocularis sodium:hydrogen exchanger 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
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
Schistosoma japonicum ko:K03316 monovalent cation:H+ antiporter, CPA1 family, putative 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) hypothetical protein 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 japonicum Sodium/hydrogen exchanger 2, 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
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
Schistosoma mansoni 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
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
Giardia lamblia Sodium/hydrogen exchanger 3 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) 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
Brugia malayi sodium/hydrogen exchanger 3 family protein 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
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 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
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0025 0 0.5
Giardia lamblia Sodium/hydrogen exchanger 3 0.01 1 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 0.01 1 1
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.01 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0025 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.6221 0.6221
Chlamydia trachomatis SWIB complex protein 0.0072 0.6221 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0025 0 0.5
Onchocerca volvulus 0.0072 0.6221 0.6221
Schistosoma mansoni sodium/hydrogen exchanger 0.01 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 1 1
Schistosoma mansoni brg-1 associated factor 0.0072 0.6221 0.6221
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Echinococcus granulosus sodium:hydrogen exchanger 0.01 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0072 0.6221 0.6221
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0072 0.6221 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0025 0 0.5
Loa Loa (eye worm) NHE-3 0.01 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 1 1
Echinococcus granulosus sodium:hydrogen exchanger 0.01 1 1
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0025 0 0.5
Loa Loa (eye worm) sodium/hydrogen exchanger 0.01 1 1
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0025 0 0.5
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.01 1 1
Brugia malayi brahma associated protein 60 kDa 0.0072 0.6221 0.6221
Trichomonas vaginalis conserved hypothetical protein 0.0072 0.6221 0.5
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0 0.5
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0072 0.6221 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0072 0.6221 0.6221
Brugia malayi brahma associated protein 60 kDa 0.0072 0.6221 0.6221
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0072 0.6221 0.6221
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0072 0.6221 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0072 0.6221 0.6221
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0072 0.6221 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0072 0.6221 0.6221
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0072 0.6221 0.5
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.6221 0.6221
Trypanosoma cruzi WLM domain containing protein, putative 0.0025 0 0.5
Loa Loa (eye worm) brahma associated protein 0.0072 0.6221 0.6221
Echinococcus multilocularis SWI:SNF matrix associated 0.0072 0.6221 0.6221
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.6221 0.6221
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.01 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.01 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0072 0.6221 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0072 0.6221 0.6221
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.01 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0025 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0072 0.6221 0.5
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0081 0.7438 0.7438
Trypanosoma brucei hypothetical protein, conserved 0.0025 0 0.5
Echinococcus multilocularis sodium:hydrogen exchanger 0.01 1 1
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0081 0.7438 0.7438
Brugia malayi SWIB/MDM2 domain containing protein 0.0072 0.6221 0.6221

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36.4 nM Inhibition of NHE1-mediated rat platelet swelling ChEMBL. 19433354

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.

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