Detailed information for compound 914679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1229.38 | Formula: C69H79F3N4O13
  • H donors: 5 H acceptors: 2 LogP: 4.79 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NC[C@H]1OC(O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2OCc2ccccc2)O[C@H]2O[C@H](COCc3ccccc3)[C@H]([C@@H]([C@H]2OCc2ccccc2)N)OCc2ccccc2)N)[C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
  • InChi: 1S/C67H78N4O11.C2HF3O2/c68-37-55-61(74-40-48-26-12-3-13-27-48)64(77-43-51-32-18-6-19-33-51)65(78-44-52-34-20-7-21-35-52)67(79-55)82-59-54(70)36-53(69)58(63(59)76-42-50-30-16-5-17-31-50)81-66-62(75-41-49-28-14-4-15-29-49)57(71)60(73-39-47-24-10-2-11-25-47)56(80-66)45-72-38-46-22-8-1-9-23-46;3-2(4,5)1(6)7/h1-35,53-67H,36-45,68-71H2;(H,6,7)/t53-,54+,55-,56-,57+,58+,59-,60-,61-,62-,63-,64+,65-,66-,67?;/m1./s1
  • InChiKey: NMBILCGHDZYFKO-NEBMZRRUSA-N  


Substructure search Similarity search

Network

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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
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0065 0.0106 0.0238
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0259 0.4269 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0093 0.07 0.7455
Onchocerca volvulus 0.0436 0.8049 0.6596
Echinococcus granulosus nervana 2 0.0436 0.8049 0.7902
Leishmania major calcium-transporting ATPase, putative 0.0102 0.0902 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0436 0.8049 0.7902
Echinococcus multilocularis nervana 2 0.0527 1 1
Leishmania major calcium motive p-type ATPase, putative 0.0102 0.0902 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0102 0.0902 0.0218
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0102 0.0902 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0102 0.0902 0.0218
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0527 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0102 0.0902 0.0218
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0102 0.0902 1
Echinococcus granulosus nervana 2 0.0527 1 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0436 0.8049 0.7902
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0269 0.4472 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0436 0.8049 0.7902
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0527 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0102 0.0902 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0102 0.0902 0.0218
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0102 0.0902 1
Loa Loa (eye worm) hypothetical protein 0.0527 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0102 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0436 0.8049 0.7902
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0102 0.0902 0.0218
Plasmodium falciparum calcium-transporting ATPase 0.0102 0.0902 0.5
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0102 0.0902 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0527 1 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0269 0.4472 0.4056
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0222 0.3473 0.5
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0232 0.3676 0.3608
Plasmodium vivax P-type ATPase4, putative 0.0102 0.0902 0.5
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0102 0.0902 0.0218
Echinococcus multilocularis nervana 2 0.0436 0.8049 0.7902
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0093 0.07 0.7755
Loa Loa (eye worm) hypothetical protein 0.018 0.2571 0.2491
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0093 0.07 0.7455
Toxoplasma gondii P-type ATPase4, putative 0.0102 0.0902 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0102 0.0902 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0527 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0102 0.0902 0.0218
Echinococcus granulosus nervana 2 0.0527 1 1
Brugia malayi Membrane calcium atpase protein 3 0.0102 0.0902 0.2018
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0093 0.07 0.7755
Echinococcus granulosus calcium transporting atpase 0.0102 0.0902 0.0218
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0093 0.07 0.7455
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0527 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0102 0.0902 0.0218
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0093 0.07 0.7455
Trypanosoma brucei calcium-translocating P-type ATPase 0.0102 0.0902 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0102 0.0902 0.5
Echinococcus multilocularis calcium transporting atpase 0.0102 0.0902 0.0218
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0436 0.8049 0.7902
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0102 0.0902 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0527 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.3186 0.3112
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0269 0.4472 0.4056
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0102 0.0902 0.0218
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0269 0.4472 0.4056
Loa Loa (eye worm) hypothetical protein 0.0167 0.2283 0.22
Leishmania major P-type ATPase, putative 0.0102 0.0902 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0527 1 1
Echinococcus multilocularis nervana 2 0.0527 1 1
Loa Loa (eye worm) hypothetical protein 0.0527 1 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0269 0.4472 0.4412
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0093 0.07 0.7455
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0232 0.3676 0.822
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0102 0.0902 0.0218
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0269 0.4472 0.4056
Schistosoma mansoni transmemberane protein 0.0527 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0102 0.0902 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0102 0.0902 0.5
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0093 0.07 0.7455
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0102 0.0902 0.0218
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0102 0.0902 0.0218
Loa Loa (eye worm) hypothetical protein 0.0269 0.4472 0.4412
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0093 0.07 0.7755
Onchocerca volvulus 0.0527 1 1
Brugia malayi Na,K-ATPase alpha subunit 0.0269 0.4472 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0102 0.0902 0.2018
Echinococcus multilocularis nervana 2 0.0436 0.8049 0.7902
Loa Loa (eye worm) hypothetical protein 0.0093 0.07 0.06

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 16 ug ml-1 Antibacterial activity against Escherichia coli CAN-ICU 63074 after 24 hrs by macrobroth dilution method ChEMBL. 20373816
MIC (functional) = 32 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by macrobroth dilution method ChEMBL. 20373816
MIC (functional) = 32 ug ml-1 Antibacterial activity against gentamicin-resistant Escherichia coli ATCC 6174 after 24 hrs by macrobroth dilution method ChEMBL. 20373816

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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