Detailed information for compound 266290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.519 | Formula: C21H41O8P
  • H donors: 1 H acceptors: 4 LogP: 4.73 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)OC(COP(=O)(OCCC(C)(C)C)O)COC(=O)CCCCC
  • InChi: 1S/C21H41O8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3,(H,24,25)
  • InChiKey: VMSFLPRRWKRTHB-UHFFFAOYSA-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
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0093 0.093 0.3252
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0139 0.1814 0.203
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0402 0.6954 1
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0139 0.1814 1
Brugia malayi isoleucyl-tRNA synthetase 0.0139 0.1814 1
Echinococcus granulosus valyl tRNA synthetase 0.0071 0.0505 0.0132
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0402 0.6954 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0074 0.0551 0.0072
Brugia malayi Valyl-tRNA synthetase 0.0071 0.0505 0.0884
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0402 0.6954 1
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0139 0.1814 1
Leishmania major leucyl-tRNA synthetase, putative 0.0093 0.093 0.3252
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0139 0.1814 0.2184
Chlamydia trachomatis isoleucine--tRNA ligase 0.0139 0.1814 1
Giardia lamblia Isoleucyl-tRNA synthetase 0.0139 0.1814 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0139 0.1814 1
Treponema pallidum isoleucyl-tRNA synthetase 0.0139 0.1814 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0559 1 1
Echinococcus granulosus leucyl tRNA synthetase 0.0093 0.093 0.0574
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0093 0.093 0.4618
Plasmodium vivax hypothetical protein, conserved 0.0093 0.093 0.3252
Plasmodium falciparum valine--tRNA ligase, putative 0.0071 0.0505 0.0162
Giardia lamblia Valine-tRNA ligase 0.0071 0.0505 0.2025
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0139 0.1814 0.203
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0139 0.1814 1
Plasmodium falciparum leucine--tRNA ligase, putative 0.0093 0.093 0.0705
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0467 0.8216 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0093 0.093 0.0448
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0071 0.0505 0.2025
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0139 0.1814 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0139 0.1814 0.1379
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0139 0.1814 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0093 0.093 0.0574
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0559 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0378 0.0378
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0402 0.6954 1
Echinococcus multilocularis valyl tRNA synthetase 0.0071 0.0505 0.0132
Loa Loa (eye worm) hypothetical protein 0.0559 1 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0139 0.1814 0.1493
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0071 0.0505 0.2782
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0054 0.0172 0.0949
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0559 1 1
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.01 0.1056 0.0705
Toxoplasma gondii valyl-tRNA synthetase 0.0071 0.0505 0.0884
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0093 0.093 0.3252
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0071 0.0505 0.0193
Leishmania major isoleucyl-tRNA synthetase, putative 0.0139 0.1814 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0139 0.1814 0.1379
Loa Loa (eye worm) hypothetical protein 0.0067 0.0426 0.0426
Onchocerca volvulus 0.01 0.1056 1
Loa Loa (eye worm) hypothetical protein 0.0559 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1814 0.1814
Echinococcus multilocularis valyl tRNA synthetase 0.0071 0.0505 0.0132
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0139 0.1814 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0559 1 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0402 0.6954 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0139 0.1814 0.1832
Mycobacterium tuberculosis Possible DNA glycosylase 0.0402 0.6954 1
Echinococcus granulosus valyl tRNA synthetase 0.0071 0.0505 0.0132
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0139 0.1814 0.1814
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0139 0.1814 0.1493
Toxoplasma gondii leucyl-tRNA synthetase 0.0093 0.093 0.3848
Loa Loa (eye worm) hypothetical protein 0.0054 0.0172 0.0172
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0093 0.093 0.5129
Brugia malayi leucyl-tRNA synthetase 0.0093 0.093 0.3848
Loa Loa (eye worm) hypothetical protein 0.01 0.1056 0.1056
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.01 0.1056 0.0705

Activities

Activity type Activity value Assay description Source Reference
CMC (binding) = 9.5 mM Critical Micellar Concentration for the compound was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566
CMC (binding) = 9.5 mM Critical Micellar Concentration for the compound was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566
k cat (binding) = 5.2 s-1 Compound was evaluated for its inhibitory activity against phospholipase C from Bacillus cereus ChEMBL. 9871566
k cat (binding) = 5.2 s-1 Compound was evaluated for its inhibitory activity against phospholipase C from Bacillus cereus ChEMBL. 9871566
Km (binding) = 14 mM Michaelis-Menton constant was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566
Km (binding) = 14 mM Michaelis-Menton constant was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566
Vmax (binding) = 11 uM min-1mg-1 Vmax was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566
Vmax (binding) = 11 uM min-1mg-1 Vmax was calculated for phospholipase C from Bacillus cereus ChEMBL. 9871566

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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