Detailed information for compound 59799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.112 | Formula: C8H11O14P2-----
  • H donors: 3 H acceptors: 11 LogP: -4.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC1CC(OC(C1O)[C@H](COP(=O)([O-])[O-])O)(OP(=O)([O-])[O-])C(=O)[O-]
  • InChi: 1S/C8H16O14P2/c9-3-1-8(7(12)13,22-24(17,18)19)21-6(5(3)11)4(10)2-20-23(14,15)16/h3-6,9-11H,1-2H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/p-5/t3?,4-,5?,6?,8?/m1/s1
  • InChiKey: BNYGJJDTTAUJHL-XFWSKZLTSA-I  


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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0278 0.0278
Loa Loa (eye worm) hypothetical protein 0.0079 0.0771 0.0771
Onchocerca volvulus 0.0238 0.3124 0.4978
Echinococcus multilocularis glycogen phosphorylase 0.0452 0.6275 0.6275
Trypanosoma brucei RNA helicase, putative 0.0101 0.1104 1
Chlamydia trachomatis glycogen phosphorylase 0.0452 0.6275 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0038 0.0038
Brugia malayi MH2 domain containing protein 0.012 0.1382 0.1382
Echinococcus granulosus acetylcholinesterase 0.0135 0.1602 0.1602
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.2697 0.2697
Leishmania major tyrosine specific protein phosphatase, putative 0.0026 0 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0372 0.4744
Echinococcus granulosus glycogen phosphorylase 0.0452 0.6275 0.6275
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0669 0.0669
Brugia malayi Pre-SET motif family protein 0.003 0.0054 0.0054
Echinococcus multilocularis acetylcholinesterase 0.0135 0.1602 0.1602
Brugia malayi Probable ClpP-like protease 0.0079 0.0771 0.0771
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0026 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0278 0.0278
Brugia malayi Carboxylesterase family protein 0.0135 0.1602 0.1602
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0771 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0535 0.0535
Echinococcus granulosus tar DNA binding protein 0.0063 0.0535 0.0535
Entamoeba histolytica hypothetical protein 0.0072 0.0669 0.1067
Entamoeba histolytica glycogen phosphorylase, putative 0.0196 0.2493 0.3972
Entamoeba histolytica hypothetical protein 0.0072 0.0669 0.1067
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0054 0.0054
Entamoeba histolytica glycogen phosphorylase, putative 0.0452 0.6275 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1602 0.1602
Echinococcus multilocularis geminin 0.0164 0.203 0.203
Schistosoma mansoni glycogen phosphorylase 0.0452 0.6275 0.6275
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0372 0.0372
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0771 1
Schistosoma mansoni hypothetical protein 0.0164 0.203 0.203
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0535 0.0535
Echinococcus multilocularis glycogen phosphorylase 0.0452 0.6275 0.6275
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0535 0.0535
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0372 0.0372
Echinococcus granulosus glycogen phosphorylase 0.0452 0.6275 0.6275
Echinococcus granulosus geminin 0.0164 0.203 0.203
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0054 0.0054
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0669 0.0669
Entamoeba histolytica glycogenphosphorylase, putative 0.0196 0.2493 0.3972
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1382 0.1382
Entamoeba histolytica glycogen phosphorylase, putative 0.0196 0.2493 0.3972
Entamoeba histolytica hypothetical protein 0.0072 0.0669 0.1067
Loa Loa (eye worm) RNA binding protein 0.0063 0.0535 0.0535
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0026 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0278 0.0278
Schistosoma mansoni hypothetical protein 0.0101 0.1104 0.1104
Echinococcus granulosus acetylcholinesterase 0.0135 0.1602 0.1602
Schistosoma mansoni glycogen phosphorylase 0.0452 0.6275 0.6275
Loa Loa (eye worm) acetylcholinesterase 1 0.0135 0.1602 0.1602
Plasmodium vivax SET domain protein, putative 0.003 0.0054 0.0568
Schistosoma mansoni hypothetical protein 0.0072 0.0669 0.0669
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1602 0.1602
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0278 0.0278
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0278 0.0278
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0054 0.0054
Brugia malayi RNA binding protein 0.0063 0.0535 0.0535
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0054 0.0054
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0771 0.0771
Entamoeba histolytica hypothetical protein 0.0072 0.0669 0.1067
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1382 0.1382
Brugia malayi carbohydrate phosphorylase 0.0452 0.6275 0.6275
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0669 0.0669
Echinococcus multilocularis carboxylesterase 5A 0.0135 0.1602 0.1602
Brugia malayi TAR-binding protein 0.0063 0.0535 0.0535
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0135 0.1602 0.1602
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0771 0.0771
Echinococcus multilocularis Glycosyl transferase, family 35 0.0452 0.6275 0.6275
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0054 0.0054
Echinococcus multilocularis acetylcholinesterase 0.0135 0.1602 0.1602
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.0771 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0278 0.0278
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0054 0.0568
Brugia malayi hypothetical protein 0.0072 0.0669 0.0669
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0535 0.0535
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0054 0.0054
Loa Loa (eye worm) carboxylesterase 0.0135 0.1602 0.1602
Trichomonas vaginalis glycogen phosphorylase, putative 0.0452 0.6275 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0771 1
Schistosoma mansoni glycogen phosphorylase 0.0196 0.2493 0.2493
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0278 0.0278
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0535 0.0535
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0054 0.0054
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0771 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0196 0.2493 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0535 0.0535
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0705 1 1
Brugia malayi Pre-SET motif family protein 0.0209 0.2697 0.2697
Giardia lamblia Glycogen phosphorylase 0.0452 0.6275 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0535 0.0535
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0535 0.0535
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0705 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0771 1
Trichomonas vaginalis set domain proteins, putative 0.0238 0.3124 0.4978
Schistosoma mansoni hypothetical protein 0.0164 0.203 0.203
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0771 0.0771
Trichomonas vaginalis glycogen phosphorylase, putative 0.0452 0.6275 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0026 0 0.5
Onchocerca volvulus 0.003 0.0054 0.0087
Loa Loa (eye worm) glycogen phosphorylase 0.0452 0.6275 0.6275
Echinococcus granulosus Glycosyl transferase family 35 0.0452 0.6275 0.6275
Loa Loa (eye worm) hypothetical protein 0.003 0.0054 0.0054
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0771 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0026 0 0.5
Brugia malayi Carboxylesterase family protein 0.0135 0.1602 0.1602
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0196 0.2493 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0278 0.0278
Echinococcus granulosus carboxylesterase 5A 0.0135 0.1602 0.1602
Onchocerca volvulus Glycogen phosphorylase homolog 0.0452 0.6275 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0705 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0278 0.0278
Entamoeba histolytica glycogen phosphorylase, putative 0.0452 0.6275 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0705 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.9 uM Inhibition of homogeneous KDO 8-P synthase of Escherichia coli was determined from Dixon Plot ChEMBL. No reference
Ki (binding) = 35 uM The inhibitory activity of the compound against KDO 8-P synthase was determined ChEMBL. No reference
T1/2 (ADMET) = 2.5 hr Half-life of the compound at 37 degrees C and pD7.0 was determined ChEMBL. No reference
T1/2 (ADMET) = 2.5 hr Half-life was determined at pD 7.0 and 37 degree centigrade ChEMBL. No reference
T1/2 (ADMET) = 4.7 hr Half-life was determined at pD 7.0 and 25 degree centigrade ChEMBL. No reference

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

No literature references available for this target.

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