Detailed information for compound 1805951

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.439 | Formula: C21H23F3N6O7
  • H donors: 6 H acceptors: 7 LogP: -0.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.O=C(NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)CCc1nc2c([nH]1)cccc2
  • InChi: 1S/C19H22N6O5.C2HF3O2/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14;3-2(4,5)1(6)7/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29);(H,6,7)/t12-,16-,17-,18-;/m1./s1
  • InChiKey: OURNBUIIUSUSIA-NWZNOLOQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 4-diphosphocytidyl-2-C-methylerythritol kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium yoelii 4-diphosphocytidyl-2-c-methyl-d-erythritol kinase (ec 2.7.1.148) (cmk) (4-(cytidine-5'-diphospho)-2-c-methyl-d-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium berghei 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Treponema pallidum hypothetical protein Get druggable targets OG5_130885 All targets in OG5_130885
Babesia bovis hypothetical protein Get druggable targets OG5_130885 All targets in OG5_130885
Theileria parva 4-diphosphocytidyl-2C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885

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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0143 0.275 0.5294
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0135 0.2513 0.4706
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0143 0.275 0.5294
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0393 1 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0184 0.3928 0.8209
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0209 0.4652 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0209 0.4652 1
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0175 0.3684 0.5
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0201 0.4442 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0209 0.4652 1
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0201 0.4442 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0093 0.1273 0.1637
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0175 0.3684 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0203 0.4472 0.9555
Treponema pallidum hypothetical protein 0.0201 0.4442 0.5
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0201 0.4442 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0209 0.4652 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0209 0.4652 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0209 0.4652 1
Entamoeba histolytica hypothetical protein 0.0166 0.3412 0.6931
Loa Loa (eye worm) phosphatidylinositol 3 0.035 0.876 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0719 0.0346
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.007 0.0611 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0209 0.4652 1
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0186 0.4005 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0101 0.151 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0393 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0166 0.3412 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.007 0.0611 0.0426
Loa Loa (eye worm) hypothetical protein 0.0135 0.2513 0.2499
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0175 0.3684 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 uM Inhibition of Escherichia coli IspE by spectrophotometric analysis ChEMBL. 23471898

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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