Detailed information for compound 171449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 690.783 | Formula: C30H54N6O12
  • H donors: 11 H acceptors: 12 LogP: -4.96 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)C(C(C(C(CO)O)O)O)O)CC(C)C
  • InChi: 1S/C30H54N6O12/c1-15(2)12-18(34-27(44)22(16(3)4)35-28(45)25(42)24(41)23(40)20(38)14-37)26(43)32-13-21(39)33-17(8-5-6-10-31)29(46)36-11-7-9-19(36)30(47)48/h15-20,22-25,37-38,40-42H,5-14,31H2,1-4H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,47,48)/t17-,18-,19-,20?,22-,23?,24?,25?/m0/s1
  • InChiKey: ZVASFNPAZIHJRO-OOFAEWRNSA-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
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Echinococcus multilocularis neuroglian 0.0051 0.0036 0.0054
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0019 1
Leishmania major hypothetical protein, conserved 0.0038 0.0019 0.3693
Loa Loa (eye worm) hypothetical protein 0.0059 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0025 0.0002 0.0003
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0019 1
Brugia malayi protein unc-22 0.0035 0.0015 0.0015
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0042 0.0025 0.0025
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.0048 0.0048
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.006 0.0048 0.0048
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.0048 0.1101
Echinococcus granulosus serine:threonine protein kinase MARK2 0.2556 0.3313 0.4958
Echinococcus granulosus defective proboscis extension response 0.0036 0.0016 0.0024
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0242 0.0286 1
Echinococcus multilocularis titin 0.0035 0.0015 0.0022
Schistosoma mansoni serine/threonine protein kinase 0.2556 0.3313 0.3313
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0019 0.0029
Schistosoma mansoni hypothetical protein 0.2537 0.3288 0.3288
Schistosoma mansoni serine/threonine protein kinase 0.2556 0.3313 0.3313
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0036 0.0016 0.0016
Echinococcus granulosus calcium activated potassium channel 0.2556 0.3313 0.4958
Schistosoma mansoni protein kinase 0.0025 0.0002 0.0002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0529 0.0662 0.0662
Echinococcus multilocularis activin receptor type 0.0025 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0059 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0044 0.0027 0.0027
Schistosoma mansoni cell adhesion molecule 0.0044 0.0027 0.0027
Plasmodium falciparum protein kinase, putative 0.0025 0.0002 0.5
Echinococcus granulosus serine:threonine protein kinase MARK2 0.2556 0.3313 0.4958
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.0048 0.0072
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0035 0.0015 0.0015
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0044 0.0027 0.004
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.0048 1
Schistosoma mansoni serine/threonine protein kinase 0.2556 0.3313 0.3313
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0019 0.0029
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0025 0.0002 0.0003
Echinococcus granulosus Immunoglobulin 0.0036 0.0016 0.0024
Toxoplasma gondii ABC1 family protein 0.0038 0.0019 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0019 0.0019
Echinococcus granulosus titin 0.0035 0.0015 0.0022
Mycobacterium leprae Probable lipase LipE 0.0038 0.0019 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0035 0.0015 0.0015
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Echinococcus multilocularis roundabout 2 0.0059 0.0047 0.007
Brugia malayi hypothetical protein 0.0036 0.0016 0.0016
Echinococcus granulosus twitchin 0.007 0.0061 0.0092
Echinococcus multilocularis twitchin 0.0035 0.0015 0.0022
Brugia malayi beta-lactamase family protein 0.0038 0.0019 0.0019
Echinococcus multilocularis Immunoglobulin 0.0036 0.0016 0.0024
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.2556 0.3313 0.4958
Schistosoma mansoni protein kinase 0.0025 0.0002 0.0002
Echinococcus multilocularis Immunoglobulin 0.0036 0.0016 0.0024
Schistosoma mansoni hypothetical protein 0.2537 0.3288 0.3288
Schistosoma mansoni tyrosine kinase 0.0514 0.0642 0.0642
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0049 0.0034 0.0034
Echinococcus granulosus activin receptor type 0.0025 0.0002 0.0003
Brugia malayi beta-lactamase family protein 0.0038 0.0019 0.0019
Echinococcus granulosus fibroblast growth factor receptor 4 0.0514 0.0642 0.096
Onchocerca volvulus 0.0038 0.0019 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0514 0.0642 0.096
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.0048 0.0072
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.5131 0.6682 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0019 0.0019
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0015 0.0015
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0514 0.0642 0.096
Loa Loa (eye worm) beta-lactamase 0.0038 0.0019 0.0019
Echinococcus granulosus titin 0.0035 0.0015 0.0022
Onchocerca volvulus 0.0038 0.0019 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0036 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0036 0.0016 0.0016
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0019 0.0019
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0036 0.0016 0.0016
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0019 0.5
Schistosoma mansoni nephrin 0.0051 0.0036 0.0036
Schistosoma mansoni protein kinase 0.0025 0.0002 0.0002
Brugia malayi Kinase associated domain 1 family protein 0.2537 0.3288 0.3288
Brugia malayi Immunoglobulin I-set domain containing protein 0.0049 0.0034 0.0034
Brugia malayi Fibronectin type III domain containing protein 0.0036 0.0016 0.0016
Schistosoma mansoni tyrosine kinase 0.0029 0.0007 0.0007
Onchocerca volvulus 0.0038 0.0019 1
Echinococcus granulosus neuroglian 0.0051 0.0036 0.0054
Loa Loa (eye worm) CAMK protein kinase 0.0035 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Brugia malayi beta-lactamase 0.0038 0.0019 0.0019
Schistosoma mansoni serine/threonine protein kinase 0.2556 0.3313 0.3313
Echinococcus granulosus roundabout 2 0.0059 0.0047 0.007
Schistosoma mansoni vesicular amine transporter 0.0036 0.0016 0.0016
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0043 0.0043
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0514 0.0642 0.096
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.0048 1
Entamoeba histolytica protein kinase domain containing protein 0.0025 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Echinococcus multilocularis hypothetical protein 0.2537 0.3288 0.4921
Onchocerca volvulus 0.0035 0.0015 0.7756
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.2556 0.3313 0.4958
Schistosoma mansoni titin 0.0035 0.0015 0.0015
Trichomonas vaginalis CAMK family protein kinase 0.5131 0.6682 0.6675
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0015 0.0015
Trichomonas vaginalis CAMK family protein kinase 0.7668 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2556 0.3313 0.3313
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.5131 0.6682 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0019 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0019 0.5
Schistosoma mansoni serine/threonine kinase 0.7668 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0036 0.0016 0.0024
Trichomonas vaginalis CAMK family protein kinase 0.5131 0.6682 0.6675
Loa Loa (eye worm) TK protein kinase 0.0529 0.0662 0.0662
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.7668 1 1
Echinococcus multilocularis calcium activated potassium channel 0.2556 0.3313 0.4958
Echinococcus granulosus tyrosine protein kinase Lyn 0.0025 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.2537 0.3288 0.3288
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.0048 1

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) > 2000 uM Inhibitory activity against Plasmodium falciparum 68 neutral proteinase ChEMBL. 1920353
Ki (functional) > 2.5 mM Inhibitory activity against Plasmodium falciparum 68 neutral proteinase. ChEMBL. 1920353

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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