Detailed information for compound 1659205

Basic information

Technical information
  • TDR Targets ID: 1659205
  • Name: (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,3E)-3-(2 -dimethylaminoethoxyimino)prop-1-enyl]-10,13- dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet radecahydrocyclopenta[a]phenanthrene-3,14-dio l
  • MW: 432.639 | Formula: C26H44N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCO/N=C/C=C/[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)O)C
  • InChi: 1S/C26H44N2O3/c1-24-12-10-21(29)18-20(24)7-8-23-22(24)11-13-25(2)19(9-14-26(23,25)30)6-5-15-27-31-17-16-28(3)4/h5-6,15,19-23,29-30H,7-14,16-18H2,1-4H3/b6-5+,27-15+/t19-,20+,21-,22-,23+,24-,25+,26-/m0/s1
  • InChiKey: MTBSMTBFZVSBGI-DHXUBDQFSA-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
Homo sapiens ATPase, Na+/K+ transporting, beta 3 polypeptide References
Homo sapiens ATPase, Na+/K+ transporting, alpha 2 polypeptide References
Homo sapiens FXYD domain containing ion transport regulator 2 References
Homo sapiens ATPase, Na+/K+ transporting, beta 1 polypeptide Starlite/ChEMBL References
Homo sapiens ATPase, Na+/K+ transporting, beta 2 polypeptide References
Homo sapiens ATPase, Na+/K+ transporting, alpha 3 polypeptide References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus sodium:potassium transporting ATPase subunit Get druggable targets OG5_131864 All targets in OG5_131864
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
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
Loa Loa (eye worm) hypothetical protein 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 granulosus nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 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
Schistosoma japonicum ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative Get druggable targets OG5_131864 All targets in OG5_131864
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Schistosoma japonicum ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative Get druggable targets OG5_131864 All targets in OG5_131864
Mycobacterium ulcerans metal cation transporter p-type ATPase a 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) Na,K-ATPase alpha subunit 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
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit alpha, putative Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma japonicum ko:K01538 Na+/K+-exchanging ATPase [EC3.6.3.9], putative Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis sodium:potassium transporting ATPase subunit Get druggable targets OG5_131864 All targets in OG5_131864
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127003 All targets in OG5_127003
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
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) hypothetical protein Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni transmemberane protein Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Onchocerca volvulus 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
Onchocerca volvulus Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha Get druggable targets OG5_127003 All targets in OG5_127003
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131864 All targets in OG5_131864
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
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8167
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0054 0.0916 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.3876 0.4581
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8167
Leishmania major calcium-transporting ATPase, putative 0.0054 0.0916 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0049 0.0748 0.8167
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0054 0.0916 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0049 0.0748 0.8167
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0049 0.0748 0.8167
Loa Loa (eye worm) hypothetical protein 0.0279 0.8461 1
Loa Loa (eye worm) calcium ATPase 0.0027 0.0018 0.0021
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0279 0.8461 0.8351
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0279 0.8461 0.8501
Toxoplasma gondii P-type ATPase4, putative 0.0054 0.0916 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0142 0.3876 0.3448
Loa Loa (eye worm) hypothetical protein 0.0088 0.2062 0.2437
Echinococcus multilocularis calcium transporting atpase 0.0054 0.0916 0.0182
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0054 0.0916 0.0182
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8167
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0054 0.0916 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8131
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0054 0.0916 0.0182
Trichomonas vaginalis cation-transporting ATPase, putative 0.0049 0.0748 0.8167
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0123 0.3216 0.8297
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0137 0.3708 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0054 0.0916 0.0185
Echinococcus multilocularis nervana 2 0.0279 0.8461 0.8336
Brugia malayi E1-E2 ATPase family protein 0.0032 0.0168 0.0433
Trichomonas vaginalis cation-transporting ATPase, putative 0.0049 0.0748 0.8167
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0231 0.6843 0.6588
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0142 0.3876 0.3448
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0054 0.0916 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8131
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8167
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0279 0.8461 0.8351
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0279 0.8461 0.8336
Loa Loa (eye worm) hypothetical protein 0.0049 0.0748 0.0884
Brugia malayi Membrane calcium atpase protein 3 0.0054 0.0916 0.2364
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0054 0.0916 0.0185
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0118 0.3048 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0231 0.6843 0.66
Echinococcus granulosus nervana 2 0.0231 0.6843 0.66
Plasmodium vivax P-type ATPase4, putative 0.0054 0.0916 0.5
Brugia malayi Na,K-ATPase alpha subunit 0.0142 0.3876 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0054 0.0916 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0054 0.0916 0.2364
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0054 0.0916 0.2287
Onchocerca volvulus 0.0279 0.8461 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0049 0.0748 0.8167
Echinococcus multilocularis nervana 2 0.0231 0.6843 0.6588
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0054 0.0916 0.0185
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.032 0.9821 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0142 0.3876 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0054 0.0916 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0054 0.0916 0.0182
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0054 0.0916 0.0182
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0279 0.8461 0.8336
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.0748 0.8131
Loa Loa (eye worm) hypothetical protein 0.0279 0.8461 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0029 0.0088 0.5
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0054 0.0916 0.0185
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0054 0.0916 1
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0032 0.0168 0.1672
Loa Loa (eye worm) hypothetical protein 0.0034 0.0256 0.0303
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0027 0.0018 0.0046
Echinococcus multilocularis nervana 2 0.0231 0.6843 0.6588
Echinococcus multilocularis nervana 2 0.0279 0.8461 0.8336
Onchocerca volvulus 0.0231 0.6843 0.6596
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0034 0.0256 0.2797
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0279 0.8461 0.8351
Loa Loa (eye worm) hypothetical protein 0.0111 0.281 0.3321
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0049 0.0748 0.8167
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0034 0.0256 0.0661
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0034 0.0256 0.0303
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0123 0.3216 0.3801
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0231 0.6843 0.6718
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0049 0.0748 0.8167
Leishmania major P-type ATPase, putative 0.0054 0.0916 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0054 0.0916 0.0182
Plasmodium falciparum calcium-transporting ATPase 0.0054 0.0916 0.5
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0054 0.0916 0.0182
Echinococcus granulosus transient receptor potential cation channel 0.0324 0.9984 1
Echinococcus granulosus calcium transporting atpase 0.0054 0.0916 0.0182
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0054 0.0916 0.0185
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0054 0.0916 0.0182
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0279 0.8461 0.8501
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0142 0.3876 0.3381
Schistosoma mansoni transmemberane protein 0.0279 0.8461 0.8501
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0054 0.0916 0.0182
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0054 0.0916 0.5
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0231 0.6843 0.6718
Echinococcus granulosus nervana 2 0.0279 0.8461 0.8351
Echinococcus granulosus ankyrin repeat protein 0.032 0.9821 0.9824
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0049 0.0748 0.8167
Leishmania major calcium-translocating P-type ATPase 0.0049 0.0748 0.8167
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0054 0.0916 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0142 0.3876 0.3387
Plasmodium vivax calcium-transporting ATPase, putative 0.0054 0.0916 0.5
Echinococcus multilocularis ankyrin repeat protein 0.032 0.9821 0.9806
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0142 0.3876 0.4581
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0049 0.0748 0.8167
Brugia malayi calcium ATPase 0.0027 0.0018 0.0046
Loa Loa (eye worm) hypothetical protein 0.0095 0.23 0.2718
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0049 0.0748 0.8167
Trypanosoma brucei calcium-transporting ATPase, putative 0.0034 0.0256 0.2797
Echinococcus granulosus nervana 2 0.0279 0.8461 0.8351
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0049 0.0748 0.8167
Echinococcus granulosus nervana 2 0.0231 0.6843 0.66
Leishmania major calcium motive p-type ATPase, putative 0.0054 0.0916 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0049 0.0748 0.8167
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0279 0.8461 0.8336
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0054 0.0916 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.025 uM 50% displacement of the specific [3H]-ouabain binding from the dog kidney Na+/K+ ATPase ChEMBL. 11754591

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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