Detailed information for compound 265069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.295 | Formula: C14H18N5O9P
  • H donors: 2 H acceptors: 5 LogP: -2.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCOP1(=O)OCC2C(O1)C(O)C(O2)n1cnc2c1nc(N)n(c2=O)C
  • InChi: 1S/C14H18N5O9P/c1-6(20)24-5-26-29(23)25-3-7-10(28-29)9(21)13(27-7)19-4-16-8-11(19)17-14(15)18(2)12(8)22/h4,7,9-10,13,21H,3,5H2,1-2H3,(H2,15,17)
  • InChiKey: BQIUNRYSUCSQOF-UHFFFAOYSA-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
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0051 0.3198 0.1209
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.3046 0.3474
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.3046 0.1012
Echinococcus multilocularis glutamate receptor 2 0.0086 0.7593 0.689
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0073 0.5954 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0052 0.329 0.1327
Schistosoma mansoni glutamate receptor AMPA 0.0052 0.329 0.0575
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0105 1 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0073 0.5954 0.4771
Echinococcus multilocularis glutamate receptor 2 0.0096 0.8766 0.8405
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0073 0.5954 0.5
Schistosoma mansoni ATP-binding cassette transporter 0.0052 0.329 0.0575
Loa Loa (eye worm) hypothetical protein 0.0044 0.2263 0.2582
Echinococcus granulosus glutamate NMDA receptor subunit 0.0052 0.329 0.1327
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3046 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0096 0.8766 1
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0073 0.5954 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0096 0.8766 1
Echinococcus granulosus Msx-like 0.007 0.5578 0.4284
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0073 0.5954 0.5
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0073 0.5954 1
Schistosoma mansoni glutamate receptor NMDA 0.0052 0.329 0.0575
Loa Loa (eye worm) hypothetical protein 0.007 0.5578 0.6362
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0073 0.5954 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0094 0.8529 0.8098
Echinococcus multilocularis homeobox 0.007 0.5578 0.4284
Brugia malayi Glutamate receptor 2 precursor 0.0096 0.8766 1
Schistosoma mansoni glutamate receptor kainate 0.0084 0.7295 1
Giardia lamblia Kinase, CMGC MAPK 0.005 0.3046 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0073 0.5954 0.4771
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3046 0.5
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0073 0.5954 0.4771
Loa Loa (eye worm) hypothetical protein 0.0073 0.5954 0.6792
Schistosoma mansoni glutamate receptor kainate 0.0052 0.329 0.0575
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0051 0.3198 0.1209
Loa Loa (eye worm) hypothetical protein 0.0044 0.2263 0.2582
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.3046 0.1012
Echinococcus granulosus glutamate receptor 2 0.0086 0.7593 0.689
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3046 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0052 0.329 0.0575
Schistosoma mansoni glutamate receptor NMDA 0.0062 0.4524 0.3478
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0073 0.5954 0.4771
Loa Loa (eye worm) hypothetical protein 0.0044 0.2263 0.2582
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0073 0.5954 0.6844
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0073 0.5954 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.5954 0.6792
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0094 0.8529 0.8098
Echinococcus multilocularis NMDA receptor 0.0051 0.3198 0.1209
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0073 0.5954 1
Brugia malayi Acyltransferase family protein 0.0073 0.5954 0.6792
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0094 0.8529 0.8098
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0073 0.5954 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.3046 0.1012
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0051 0.3198 0.1209
Schistosoma mansoni transcription factor 0.007 0.5578 0.5958
Echinococcus multilocularis glutamate receptor 2 0.0105 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0073 0.5954 1
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0073 0.5954 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0094 0.8529 0.8098
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0094 0.8529 0.8098
Loa Loa (eye worm) acyltransferase 0.0073 0.5954 0.6792
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0094 0.8529 0.8098
Brugia malayi MAP kinase sur-1 0.005 0.3046 0.3474
Loa Loa (eye worm) glutamate receptor 2 0.0052 0.329 0.3753
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0105 1 1
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0073 0.5954 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0063 0.467 0.311
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3046 0.5
Echinococcus granulosus mitogen activated protein kinase 0.005 0.3046 0.1012
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0051 0.3198 0.1209
Treponema pallidum lysophosphatidic acid acyltransferase 0.0073 0.5954 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0073 0.5954 0.4771
Schistosoma mansoni glutamate receptor kainate 0.0084 0.7295 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0073 0.5954 0.4771
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0063 0.467 0.311
Toxoplasma gondii acyltransferase domain-containing protein 0.0073 0.5954 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Compound was tested as initiator of cell death in IPC-81 leukemia cells; Inactive ChEMBL. 10741556
EC50 (functional) = 80 uM Effective dose of compound required to induce death in IPC-81 leukemia cells; Range 40-80 ChEMBL. 10741556

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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