Detailed information for compound 1262509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.4 | Formula: C19H22N4O8
  • H donors: 6 H acceptors: 9 LogP: -1.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)Cn1nnc(c1)c1ccccc1)O)C(=O)O)O)O
  • InChi: 1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
  • InChiKey: FQILWEHBOKOQCI-NYMASUJMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sialidase 2 (cytosolic sialidase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi trans-sialidase, Group I, putative sialidase 2 (cytosolic sialidase) 380 aa 339 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0031 0.054 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0031 0.054 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0031 0.054 0.0818
Brugia malayi Integrin beta pat-3 precursor 0.024 0.6597 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0015 0.0076 0.1234
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Entamoeba histolytica hypothetical protein 0.0031 0.0539 1
Echinococcus granulosus serine protein kinase ATM 0.0017 0.0145 0.0285
Echinococcus granulosus muscleblind protein 0.0111 0.2865 0.6041
Leishmania major phosphatidylinositol kinase related protein, putative 0.0012 0.0011 0.0013
Onchocerca volvulus 0.0129 0.3385 1
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.054 0.053
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.054 0.1456
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0031 0.054 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0031 0.0562 0.1167
Loa Loa (eye worm) hypothetical protein 0.0111 0.2865 0.4334
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.054 0.1456
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0017 0.0145 0.0371
Loa Loa (eye worm) hypothetical protein 0.0019 0.0192 0.0276
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0539 0.1118
Brugia malayi hypothetical protein 0.0031 0.0539 0.0817
Brugia malayi hypothetical protein 0.0038 0.0741 0.1122
Entamoeba histolytica hypothetical protein 0.0031 0.0539 1
Entamoeba histolytica hypothetical protein 0.0031 0.0539 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0741 0.1109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0145 0.0135
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0539 0.1118
Loa Loa (eye worm) beta-lactamase 0.0031 0.054 0.0804
Loa Loa (eye worm) hypothetical protein 0.0129 0.3385 0.5123
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0038 0.0741 0.1109
Brugia malayi hypothetical protein 0.0129 0.3385 0.513
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0562 0.1517
Plasmodium vivax hypothetical protein, conserved 0.0031 0.054 1
Echinococcus multilocularis serine protein kinase ATM 0.0017 0.0145 0.0285
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0017 0.0145 0.2545
Loa Loa (eye worm) integrin beta-2 0.024 0.6597 1
Mycobacterium ulcerans esterase/lipase LipP 0.0031 0.054 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.001 0.0016
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0357 1 1
Brugia malayi beta-lactamase family protein 0.0031 0.054 0.0818
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.054 0.053
Toxoplasma gondii ABC1 family protein 0.0031 0.054 1
Entamoeba histolytica hypothetical protein 0.0017 0.0145 0.2548
Echinococcus multilocularis beta LACTamase domain containing family member 0.0031 0.054 0.112
Schistosoma mansoni integrin beta subunit 0.0138 0.3646 1
Leishmania major hypothetical protein, conserved 0.0019 0.0192 0.3438
Giardia lamblia GTOR 0.0012 0.001 0.5
Echinococcus granulosus integrin beta 2 0.0176 0.4737 1
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0539 0.1454
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0031 0.0562 0.1167
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.054 0.053
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0196 0.5335 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.001 0.0016
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Trypanosoma cruzi PAB1-binding protein , putative 0.0019 0.0192 0.3438
Brugia malayi Kelch motif family protein 0.0038 0.0741 0.1122
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0017 0.0145 0.2545
Schistosoma mansoni hypothetical protein 0.0031 0.0539 0.1454
Toxoplasma gondii FATC domain-containing protein 0.0017 0.0145 0.2545
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.054 1
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.054 1
Brugia malayi Muscleblind-like protein 0.0111 0.2865 0.4343
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0562 0.1517
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0031 0.054 0.0804
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0031 0.0562 0.0852
Brugia malayi beta-lactamase 0.0031 0.054 0.0818
Trypanosoma brucei PAB1-binding protein , putative 0.0019 0.0192 0.3438
Echinococcus granulosus beta LACTamase domain containing family member 0.0031 0.054 0.112
Echinococcus multilocularis muscleblind protein 1 0.0111 0.2865 0.6041
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0012 0.0011 0.0013
Brugia malayi beta-lactamase family protein 0.0031 0.054 0.0818
Mycobacterium leprae conserved hypothetical protein 0.0031 0.054 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0031 0.0562 0.1167
Trypanosoma cruzi PAB1-binding protein , putative 0.0019 0.0192 0.3438
Entamoeba histolytica hypothetical protein 0.0031 0.0539 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0017 0.0145 0.022
Mycobacterium ulcerans beta-lactamase 0.0031 0.054 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0192 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0031 0.0562 0.1167
Mycobacterium ulcerans lipase LipD 0.0031 0.054 0.5
Mycobacterium leprae Probable lipase LipE 0.0031 0.054 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0076 0.0099
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Toxoplasma gondii LsmAD domain-containing protein 0.0019 0.0192 0.3438
Loa Loa (eye worm) hypothetical protein 0.0111 0.2865 0.4334
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.054 0.053
Brugia malayi hypothetical protein 0.0019 0.0192 0.0291
Plasmodium falciparum ataxin-2 like protein, putative 0.0019 0.0192 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.054 0.0804
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0031 0.0562 0.1517
Echinococcus multilocularis muscleblind protein 0.0111 0.2865 0.6041
Echinococcus multilocularis integrin beta 2 0.0176 0.4737 1
Leishmania major hypothetical protein, conserved 0.0031 0.054 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0031 0.0562 0.0837
Trichomonas vaginalis esterase, putative 0.0031 0.054 0.053
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.054 0.053

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 uM Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) = 250 uM Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) > 500 uM Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay ChEMBL. 21036040
IC50 (binding) > 1000 uM Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) > 1000 uM Inhibition of human NEU1 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705

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

2 literature references were collected for this gene.

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