Detailed information for compound 2113075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 911.503 | Formula: C50H73NO14
  • H donors: 6 H acceptors: 7 LogP: 3.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1O/C(=C\c2ccc(cc2)N(C)C)/C(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
  • InChi: InChI=1S/C50H73NO14/c1-25-45(57)36(52)22-43(59-25)64-47-27(3)61-44(24-38(47)54)65-46-26(2)60-42(23-37(46)53)62-31-14-16-48(4)29(19-31)10-13-34-35(48)21-40(55)49(5)33(15-17-50(34,49)58)32-20-41(56)63-39(32)18-28-8-11-30(12-9-28)51(6)7/h8-9,11-12,18,20,25-27,29,31,33-38,40,42-47,52-55,57-58H,10,13-17,19,21-24H2,1-7H3/b39-18-/t25-,26-,27-,29-,31+,33-,34-,35+,36+,37+,38+,40-,42+,43+,44+,45-,46-,47-,48+,49+,50+/m1/s1
  • InChiKey: BIAFKPZJIOCNAB-FUFFYMHYSA-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
Homo sapiens ATPase, Na+/K+ transporting, alpha 1 polypeptide References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247) Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha Get druggable targets OG5_127003 All targets in OG5_127003
Giardia lamblia Potassium-transporting ATPase alpha chain 1 Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha Get druggable targets OG5_127003 All targets in OG5_127003
Candida albicans similar to Pichia farinosa Acu1p, putative P-type ATPase involved in high affinity uptake of potassium or sodium (CAF22247) Get druggable targets OG5_127003 All targets in OG5_127003
Mycobacterium ulcerans metal cation transporter p-type ATPase a Get druggable targets OG5_127003 All targets in OG5_127003
Onchocerca volvulus Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus granulosus Na:K ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Brugia malayi Na,K-ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis Na+:K+ ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum ko:K01538 Na+/K+-exchanging ATPase [EC3.6.3.9], putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma mansoni na+/k+ atpase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha-1 precursor, putative Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) Na,K-ATPase alpha subunit Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative Get druggable targets OG5_127003 All targets in OG5_127003
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 ATPase, Na+/K+ transporting, alpha 1 polypeptide 1023 aa 864 aa 27.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0018 0.2329 1
Echinococcus granulosus calcium transporting atpase 0.0018 0.2329 0.0537
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.1893 0.8131
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0016 0.1893 0.7455
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.1893 0.8131
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0018 0.2329 0.0537
Loa Loa (eye worm) hypothetical protein 0.0029 0.5297 0.5297
Plasmodium vivax calcium-transporting ATPase, putative 0.0018 0.2329 0.5
Plasmodium falciparum calcium-transporting ATPase 0.0018 0.2329 0.5
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0046 0.9565 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0018 0.2329 1
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0011 0.0618 0.0618
Leishmania major P-type ATPase, putative 0.0018 0.2329 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0018 0.2329 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0016 0.1893 0.7455
Brugia malayi Membrane calcium atpase protein 3 0.0018 0.2329 0.2329
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0041 0.829 0.829
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0039 0.7854 0.5
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0047 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0018 0.2329 0.0537
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Leishmania major calcium motive p-type ATPase, putative 0.0018 0.2329 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0018 0.2329 0.0537
Echinococcus granulosus Na:K ATPase alpha subunit 0.0047 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0047 1 1
Plasmodium vivax P-type ATPase4, putative 0.0018 0.2329 0.5
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0018 0.2329 0.0537
Echinococcus multilocularis calcium transporting atpase 0.0018 0.2329 0.0537
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0018 0.2329 0.0537
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0047 1 1
Toxoplasma gondii P-type ATPase4, putative 0.0018 0.2329 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0016 0.1893 0.7455
Loa Loa (eye worm) hypothetical protein 0.0032 0.5915 0.5915
Loa Loa (eye worm) hypothetical protein 0.0016 0.1893 0.1893
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0016 0.1893 0.7455
Onchocerca volvulus 0.0046 0.9565 0.5
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0018 0.2329 0.0537
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0016 0.1893 0.7455
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0018 0.2329 0.5
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0018 0.2329 0.2329
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0011 0.0389 0.1672
Loa Loa (eye worm) hypothetical protein 0.0011 0.0618 0.0618
Trypanosoma brucei calcium-translocating P-type ATPase 0.0018 0.2329 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0016 0.1893 0.7455
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0041 0.829 0.829
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0018 0.2329 0.0537
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0018 0.2329 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0018 0.2329 1
Leishmania major calcium-transporting ATPase, putative 0.0018 0.2329 1
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0389 0.0389
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0018 0.2329 0.0537
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0018 0.2329 0.0537
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0018 0.2329 0.0537
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0047 1 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0018 0.2329 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0018 0.2329 0.0537
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0018 0.2329 0.0537
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0018 0.2329 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0018 0.2329 0.2287
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0047 1 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0018 0.2329 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0011 0.0618 0.0618
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0018 0.2329 0.0537
Loa Loa (eye worm) hypothetical protein 0.0037 0.7236 0.7236
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.1893 0.8131
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.001 0.0183 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.8 uM Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method ChEMBL. 26122772
IC50 (binding) = 20 uM Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method ChEMBL. 26122772
Inhibition (binding) Inhibition of Na(+)/K(+) ATPase in human HeLa cells at 10 uM after 24 hrs by immunoblotting ChEMBL. 26122772
Inhibition (binding) Inhibition of Na(+)/K(+) ATPase in human HeLa cells at 150 nM after 24 hrs by immunoblotting ChEMBL. 26122772

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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