Detailed information for compound 1769537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.29 | Formula: C23H20Cl2F3N2O5P
  • H donors: 4 H acceptors: 5 LogP: 5.18 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: ON(C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F)CCC(P(=O)(O)O)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C23H20Cl2F3N2O5P/c24-18-9-8-14(12-19(18)25)21(36(33,34)35)10-11-30(32)22(31)17-6-1-2-7-20(17)29-16-5-3-4-15(13-16)23(26,27)28/h1-9,12-13,21,29,32H,10-11H2,(H2,33,34,35)
  • InChiKey: UCTDTGFTTGTERG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras Get druggable targets OG5_130462 All targets in OG5_130462
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Neospora caninum 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium yoelii 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium knowlesi 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Theileria parva 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium berghei 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative Get druggable targets OG5_130462 All targets in OG5_130462
Babesia bovis 1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein Get druggable targets OG5_130462 All targets in OG5_130462
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase Get druggable targets OG5_130462 All targets in OG5_130462
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 tyrosine kinase 0.0009 0 0.5
Loa Loa (eye worm) SRC-1 0.0009 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Echinococcus multilocularis tyrosine kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0009 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0009 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0009 0 0.5
Echinococcus granulosus tyrosine kinase 0.0009 0 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.05 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0009 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.05 1 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0009 0 0.5
Schistosoma mansoni tyrosine kinase 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Schistosoma mansoni tyrosine kinase 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 0 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0009 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0009 0 0.5
Schistosoma mansoni tyrosine kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0009 0 0.5
Brugia malayi hypothetical protein 0.0009 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Loa Loa (eye worm) TK protein kinase 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0009 0 0.5
Brugia malayi SRC-1 0.0009 0 0.5
Brugia malayi SH2 domain containing protein 0.0009 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.05 1 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0009 0 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0009 0 0.5
Echinococcus granulosus c src tyrosine kinase 0.0009 0 0.5
Schistosoma mansoni tyrosine kinase 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0009 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.05 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0009 0 0.5
Echinococcus granulosus tyrosine kinase 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0 0.5
Echinococcus granulosus tyrosine protein kinase Srms 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 0 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0009 0 0.5
Brugia malayi protein-tyrosine kinase 0.0009 0 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0009 0 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0009 0 0.5
Brugia malayi SH2 domain containing protein 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0009 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0009 0 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0009 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0009 0 0.5
Schistosoma mansoni tyrosine kinase 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5
Onchocerca volvulus 0.0009 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) Antibacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition by Alamar blue assay ChEMBL. 23819803
IC50 (functional) > 10 uM Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite growth inhibition after 18 hrs by SYBR Green-1 staining-based fluorescence assay ChEMBL. 23819803
IC50 (binding) = 19 uM Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH ChEMBL. 23819803
Inhibition (binding) = 80 % Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate at 100 uM measured every 5 secs for 250 secs in presence of NADPH relative to control ChEMBL. 23819803
Kd (binding) = 0.09 uM Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2 ChEMBL. 23819803

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23819803

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.