Detailed information for compound 1562329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 849.104 | Formula: C42H80N4O13
  • H donors: 7 H acceptors: 7 LogP: 1.76 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNC(=O)NCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O
  • InChi: 1S/C42H80N4O13/c1-15-30-42(11,53)34(48)27(7)46(18-17-44-39(51)43-16-2)22-23(3)20-40(9,52)36(59-38-32(47)29(45(12)13)19-24(4)55-38)25(5)33(26(6)37(50)57-30)58-31-21-41(10,54-14)35(49)28(8)56-31/h23-36,38,47-49,52-53H,15-22H2,1-14H3,(H2,43,44,51)/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,36-,38+,40-,41-,42-/m1/s1
  • InChiKey: NGTWMUQFTIRDMA-XQPDVBPDSA-N  

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
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.000917878 0.0527249 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0104045 0.973646 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.000917878 0.0527249 0.054152
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0104045 0.973646 0.973646
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.000917878 0.0527249 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0104045 0.973646 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0104045 0.973646 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.000917878 0.0527249 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0097581 0.910896 0.910896
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0104045 0.973646 1
Onchocerca volvulus 0.000917878 0.0527249 0.840069
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.000917878 0.0527249 0.054152
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0104045 0.973646 0.989232
Trypanosoma brucei hypothetical protein, conserved 0.000917878 0.0527249 0.054152
Trichomonas vaginalis immunophilin, putative 0.0104045 0.973646 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.000917878 0.0527249 0.054152
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0104045 0.973646 1
Echinococcus multilocularis fk506 binding protein 0.0104045 0.973646 0.973646
Loa Loa (eye worm) FKBP5 protein 0.0104045 0.973646 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.010676 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0104045 0.973646 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.000917878 0.0527249 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.000917878 0.0527249 0.054152
Trichomonas vaginalis fk506-binding protein, putative 0.000917878 0.0527249 0.054152
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.000917878 0.0527249 0.5
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.00118936 0.0790792 0.0790792
Schistosoma mansoni immunophilin 0.0097581 0.910896 0.910896
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0104045 0.973646 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0104045 0.973646 1
Loa Loa (eye worm) hypothetical protein 0.000917878 0.0527249 0.054152
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0104045 0.973646 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.000917878 0.0527249 0.054152
Schistosoma mansoni hypothetical protein 0.000917878 0.0527249 0.0527249
Trichomonas vaginalis conserved hypothetical protein 0.000917878 0.0527249 0.054152
Trichomonas vaginalis fk506 binding protein, putative 0.000917878 0.0527249 0.054152
Schistosoma mansoni fk506 binding protein 0.000917878 0.0527249 0.0527249
Schistosoma mansoni immunophilin 0.010676 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.010676 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0104045 0.973646 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.000917878 0.0527249 0.0527249
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.000917878 0.0527249 0.054152
Leishmania major hypothetical protein, conserved 0.000375464 0.0000696642 0.0000715498
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0104045 0.973646 1
Onchocerca volvulus 0.00102114 0.0627494 1
Schistosoma mansoni immunophilin 0.010676 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.000917878 0.0527249 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0104045 0.973646 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.000917878 0.0527249 0.5
Echinococcus multilocularis 0.000917878 0.0527249 0.0527249
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.000917878 0.0527249 0.054152
Loa Loa (eye worm) hypothetical protein 0.00959061 0.894636 0.918852
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0104045 0.973646 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.010676 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0104045 0.973646 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0097581 0.910896 0.910896
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.010676 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.000917878 0.0527249 0.054152
Echinococcus granulosus FK506 binding protein 2 0.000917878 0.0527249 0.0527249
Trichomonas vaginalis conserved hypothetical protein 0.000917878 0.0527249 0.054152
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.000917878 0.0527249 0.054152
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.000917878 0.0527249 0.054152
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.000917878 0.0527249 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0104045 0.973646 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0105078 0.98367 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0104045 0.973646 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0104045 0.973646 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0104045 0.973646 0.973646
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.000917878 0.0527249 0.5
Leishmania major fk506-binding protein 1-like protein 0.0104045 0.973646 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 978 nM Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 after 48 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 21476508
IC50 (functional) = 3623 nM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 after 48 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 21476508
IC50 (functional) = 4930 nM Antimalarial activity against chloroquine/pyrimethamine-resistant Plasmodium falciparum W2 after 48 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 21476508
T1/2 (ADMET) > 120 min Half life in mouse liver microsomes at 1 uM by LCMS analysis ChEMBL. 21476508

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21476508

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

No literature references available for this target.

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