Detailed information for compound 208016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.527 | Formula: C23H34N2O4
  • H donors: 1 H acceptors: 3 LogP: 1.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCCO/N=C/1\CC[C@]2([C@@H](C1)C(=O)CC1C2CC[C@@]2([C@H]1CCC2=O)C)C
  • InChi: 1S/C23H34N2O4/c1-14(26)24-10-11-29-25-15-6-8-22(2)18-7-9-23(3)17(4-5-21(23)28)16(18)13-20(27)19(22)12-15/h16-19H,4-13H2,1-3H3,(H,24,26)/b25-15+/t16?,17-,18?,19+,22+,23-/m0/s1
  • InChiKey: LHIUBDPREKYCAO-XPJYPHKJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus plasma membrane calcium transporting ATPase 0.0054 0.0902 0.0218
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0054 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0279 1 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0142 0.4472 0.4056
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0049 0.07 0.7455
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0054 0.0902 1
Brugia malayi Membrane calcium atpase protein 3 0.0054 0.0902 0.2018
Trypanosoma brucei calcium-translocating P-type ATPase 0.0054 0.0902 1
Toxoplasma gondii P-type ATPase4, putative 0.0054 0.0902 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0231 0.8049 0.7902
Loa Loa (eye worm) hypothetical protein 0.0279 1 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0054 0.0902 0.0218
Loa Loa (eye worm) hypothetical protein 0.0142 0.4472 0.4412
Echinococcus granulosus Na:K ATPase alpha subunit 0.0142 0.4472 0.4056
Loa Loa (eye worm) hypothetical protein 0.0095 0.2571 0.2491
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0054 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0231 0.8049 0.7902
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0054 0.0902 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0054 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0231 0.8049 0.7902
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0279 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.07 0.06
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0049 0.07 0.7455
Brugia malayi Na,K-ATPase alpha subunit 0.0142 0.4472 1
Onchocerca volvulus 0.0231 0.8049 0.6596
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0054 0.0902 0.0218
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0279 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0137 0.4269 1
Leishmania major P-type ATPase, putative 0.0054 0.0902 1
Echinococcus granulosus calcium transporting atpase 0.0054 0.0902 0.0218
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0279 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0142 0.4472 0.4056
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0054 0.0902 0.0218
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0118 0.3473 0.5
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0054 0.0902 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0054 0.0902 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0054 0.0902 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0054 0.0902 0.0218
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0142 0.4472 0.4056
Echinococcus multilocularis nervana 2 0.0279 1 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0142 0.4472 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0054 0.0902 0.0218
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0054 0.0902 0.0218
Echinococcus multilocularis nervana 2 0.0231 0.8049 0.7902
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0231 0.8049 0.7902
Echinococcus multilocularis nervana 2 0.0231 0.8049 0.7902
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0054 0.0902 0.2018
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0054 0.0902 1
Leishmania major calcium-transporting ATPase, putative 0.0054 0.0902 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.07 0.7755
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0054 0.0902 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0142 0.4472 0.4412
Loa Loa (eye worm) hypothetical protein 0.0088 0.2283 0.22
Plasmodium falciparum calcium-transporting ATPase 0.0054 0.0902 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0279 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0049 0.07 0.7455
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0279 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.3186 0.3112
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0054 0.0902 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0054 0.0902 0.0218
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0054 0.0902 0.0218
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0231 0.8049 0.7902
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0279 1 1
Loa Loa (eye worm) hypothetical protein 0.0279 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.07 0.7755
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0049 0.07 0.7455
Echinococcus multilocularis nervana 2 0.0279 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0054 0.0902 0.5
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0123 0.3676 0.822
Onchocerca volvulus 0.0279 1 1
Echinococcus multilocularis calcium transporting atpase 0.0054 0.0902 0.0218
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0049 0.07 0.7455
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0054 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0279 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0049 0.07 0.7455
Plasmodium vivax P-type ATPase4, putative 0.0054 0.0902 0.5
Leishmania major calcium motive p-type ATPase, putative 0.0054 0.0902 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0279 1 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0054 0.0902 0.5
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0049 0.07 0.7755
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0034 0.0106 0.0238
Schistosoma mansoni transmemberane protein 0.0279 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0231 0.8049 0.7902
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0123 0.3676 0.3608

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibitory activity against Na+/K+ ATPase was determined ChEMBL. 12904068
Inhibition (binding) = 35 % Inhibitory activity against Na+/K+ ATPase at 10 microM Concentration ChEMBL. 12904068

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.

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