Detailed information for compound 402545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1134.27 | Formula: C57H79N7O17
  • H donors: 14 H acceptors: 16 LogP: 2.67 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1CC2N(C1)C(=O)C(NC(=O)[C@@H](NC(=O)CCCCCCCCCCOc1ccc(cc1)c1ccccc1)C[C@@H](O)[C@@H](O)NC(=O)C1N(C(=O)C(NC(=O)C(NC2=O)[C@@H]([C@@H](c2ccc(cc2)O)O)O)C(O)C)C[C@@H]([C@@H]1O)C)C(O)C
  • InChi: 1S/C57H79N7O17/c1-31-29-64-47(48(31)71)55(78)62-53(76)42(69)28-40(58-43(70)17-13-8-6-4-5-7-9-14-26-81-39-24-20-35(21-25-39)34-15-11-10-12-16-34)51(74)59-44(32(2)65)56(79)63-30-38(68)27-41(63)52(75)61-46(54(77)60-45(33(3)66)57(64)80)50(73)49(72)36-18-22-37(67)23-19-36/h10-12,15-16,18-25,31-33,38,40-42,44-50,53,65-69,71-73,76H,4-9,13-14,17,26-30H2,1-3H3,(H,58,70)(H,59,74)(H,60,77)(H,61,75)(H,62,78)/t31-,32?,33?,38+,40-,41?,42+,44?,45?,46?,47?,48-,49-,50-,53+/m0/s1
  • InChiKey: KCXLBVWBEBNYHD-CMWOEKIESA-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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0271 0.0407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Loa Loa (eye worm) pre-B cell enhancing factor 0.0345 0.6658 1
Brugia malayi Pre-B cell enhancing factor precursor 0.0345 0.6658 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0064 0.0862 0.0926
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0271 0.0407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0064 0.0862 0.5
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 0.2019
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0345 0.6658 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0064 0.0862 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0035 0.0271 0.314
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0064 0.0862 0.0926
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0345 0.6658 0.6565
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0507 1 1
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 0.1927
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.32 1
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0345 0.6658 0.6565
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0035 0.0271 0.314
Treponema pallidum nicotinate phosphoribosyltransferase 0.0064 0.0862 0.5
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 1
Giardia lamblia GTOR 0.0035 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Leishmania major hypothetical protein, conserved 0.0184 0.334 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Toxoplasma gondii target of rapamycin (TOR), putative 0.0035 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0064 0.0862 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.314

Activities

Activity type Activity value Assay description Source Reference
clogP = 6.81 Calculated partition coefficient (clogP) ChEMBL. 7650681
ED50 (functional) = 7.4 mg kg-1 In vivo antifungal activity administered intraperitoneally against Candida albicans infections in mice. ChEMBL. 7650681
Inhibition (binding) = 80.2 % In vitro inhibition of glucan synthase obtained from C. albicans at a concentration of 10 ug/mL. ChEMBL. 7650681
MIC (functional) = 0.02 ug ml-1 Antifungal activity against Candida albicans ChEMBL. 7650681

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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