Detailed information for compound 518523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.18 | Formula: C17H11Cl2NO4
  • H donors: 2 H acceptors: 3 LogP: 4.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(cc(c1)Cl)NC(=O)C1=C(O)C(OC1=O)c1ccccc1
  • InChi: 1S/C17H11Cl2NO4/c18-10-6-11(19)8-12(7-10)20-16(22)13-14(21)15(24-17(13)23)9-4-2-1-3-5-9/h1-8,15,21H,(H,20,22)
  • InChiKey: YMQTUKGWLPJLEJ-UHFFFAOYSA-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
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) Undecaprenyl pyrophosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00810 dehydrodolichyl diphosphate synthase [EC:2.5.1.-], putative Get druggable targets OG5_126777 All targets in OG5_126777
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium tuberculosis Short (C15) chain Z-isoprenyl diphosphate synthase (Z-FPP synthase) (Z-farnesyl diphosphate synthase) (Z-FPP synthetase) (Z-farn Get druggable targets OG5_126777 All targets in OG5_126777
Candida albicans Cis-prenyltransferase Get druggable targets OG5_126777 All targets in OG5_126777
Candida albicans Cis-prenyltransferase Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium ulcerans Z-decaprenyl diphosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Wolbachia endosymbiont of Brugia malayi undecaprenyl pyrophosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Echinococcus granulosus dehydrodolichyl diphosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium falciparum dehydrodolichyl diphosphate synthetase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Leishmania infantum cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Onchocerca volvulus Dehydrodolichyl diphosphate synthase homolog Get druggable targets OG5_126777 All targets in OG5_126777
Theileria parva undecaprenyl diphosphate synthase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Neospora caninum GF20994, related Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium leprae Probable Long (C50) chain Z-isoprenyl diphosphate synthase (Z-DECAPRENYL DIPHOSPHATE SYNTHASE) Get druggable targets OG5_126777 All targets in OG5_126777
Brugia malayi Undecaprenyl diphosphate synthase family protein Get druggable targets OG5_126777 All targets in OG5_126777
Leishmania braziliensis cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Giardia lamblia Undecaprenyl pyrophosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Toxoplasma gondii undecaprenyl diphosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Trypanosoma congolense cis-prenyltransferase-like protein, putative Get druggable targets OG5_126777 All targets in OG5_126777
Echinococcus multilocularis dehydrodolichyl diphosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium knowlesi dehydrodolichyl diphosphate synthetase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium berghei dehydrodolichyl diphosphate synthetase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Leishmania donovani cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium ulcerans short (C15) chain Z-isoprenyl diphosphate synthase, UppS Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium yoelii undecaprenyl pyrophosphate synthetase-like-related Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium ulcerans undecaprenyl pyrophosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Candida albicans cis-prenyltransferase-like orf Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium vivax dehydrodolichyl diphosphate synthetase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Leishmania major cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Candida albicans cis-prenyltransferase-like orf Get druggable targets OG5_126777 All targets in OG5_126777
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126777 All targets in OG5_126777
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126777 All targets in OG5_126777
Trypanosoma cruzi cis-prenyltransferase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Chlamydia trachomatis isoprenyl transferase Get druggable targets OG5_126777 All targets in OG5_126777
Trypanosoma brucei gambiense cis-prenyltransferase-like protein, putative Get druggable targets OG5_126777 All targets in OG5_126777
Leishmania mexicana cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Treponema pallidum undecaprenyl pyrophosphate synthase Get druggable targets OG5_126777 All targets in OG5_126777
Schistosoma mansoni dehydrodolichyl diphosphate synthase (dedol-pp synthase) Get druggable targets OG5_126777 All targets in OG5_126777
Schistosoma mansoni dehydrodolichyl diphosphate synthase (dedol-pp synthase) Get druggable targets OG5_126777 All targets in OG5_126777
Trypanosoma brucei cis-prenyltransferase-like protein Get druggable targets OG5_126777 All targets in OG5_126777
Babesia bovis undecaprenyl pyrophosphate synthetase, putative Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium tuberculosis Long (C50) chain Z-isoprenyl diphosphate synthase (Z-decaprenyl diphosphate synthase) Get druggable targets OG5_126777 All targets in OG5_126777
Mycobacterium leprae SHORT (C15) CHAIN Z-ISOPRENYL DIPHOSPHATE SYNTHASE (Z-FPP SYNTHASE) (Z-FARNESYL DIPHOSPHATE SYNTHASE) (Z-FPP SYNTHETASE) (Z-FARN Get druggable targets OG5_126777 All targets in OG5_126777
Schistosoma mansoni dehydrodolichyl diphosphate synthase (dedol-pp synthase) Get druggable targets OG5_126777 All targets in OG5_126777
Trichomonas vaginalis undecaprenyl diphosphate synthase, putative Get druggable targets OG5_126777 All targets in OG5_126777

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus still life protein homolog Undecaprenyl pyrophosphate synthase   252 aa 233 aa 37.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cdc2-related kinase 1 0.01 0.1304 1
Giardia lamblia Kinase, CMGC CDK 0.01 0.1304 1
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0175 0.2714 0.9772
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0177 0.2769 0.2491
Plasmodium falciparum protein kinase 5 0.01 0.1304 1
Loa Loa (eye worm) cyclin domain-containing protein 0.032 0.5455 0.528
Trichomonas vaginalis CMGC family protein kinase 0.01 0.1304 0.522
Onchocerca volvulus 0.005 0.0371 0.5
Echinococcus granulosus cyclin dependent kinase 7 0.0177 0.2769 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.01 0.1304 1
Echinococcus multilocularis cyclin dependent kinase 0.01 0.1304 0.3892
Echinococcus multilocularis cyclin dependent kinase 7 0.0177 0.2769 1
Loa Loa (eye worm) cyclin C 0.0175 0.2714 0.2434
Echinococcus granulosus cyclin dependent kinase 5 0.01 0.1304 0.3892
Schistosoma mansoni serine/threonine protein kinase 0.01 0.1304 0.3892
Brugia malayi Cyclin, N-terminal domain containing protein 0.032 0.5455 0.528
Loa Loa (eye worm) hypothetical protein 0.0098 0.1264 0.0928
Echinococcus multilocularis cyclin 0.0175 0.2714 0.9772
Trypanosoma brucei cdc2-related kinase 1 0.01 0.1304 1
Schistosoma mansoni serine/threonine protein kinase 0.01 0.1304 0.3892
Entamoeba histolytica hypothetical protein 0.0145 0.2159 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.01 0.1304 0.0969
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.2769 1
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0175 0.2714 0.9772
Trypanosoma cruzi cdc2-related kinase 3 0.01 0.1304 1
Trichomonas vaginalis cyclin H, putative 0.0145 0.2159 1
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.2769 1
Echinococcus multilocularis cyclin dependent kinase 5 0.01 0.1304 0.3892
Trypanosoma cruzi cdc2-related kinase 3 0.01 0.1304 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.01 0.1304 0.0969
Trichomonas vaginalis CMGC family protein kinase 0.01 0.1304 0.522
Schistosoma mansoni g1/s-specific cyclin C 0.0175 0.2714 0.9772
Trypanosoma brucei cdc2-related kinase 3 0.01 0.1304 1
Echinococcus multilocularis cyclin dependent kinase 1 0.01 0.1304 0.3892
Echinococcus granulosus cyclin 0.0175 0.2714 0.9772
Echinococcus multilocularis cyclin dependent kinase 1 0.01 0.1304 0.3892
Echinococcus granulosus cyclin dependent kinase 1 0.01 0.1304 0.3892
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.01 0.1304 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.01 0.1304 1
Giardia lamblia Kinase, CMGC CDK 0.01 0.1304 1
Entamoeba histolytica cell division protein kinase 2, putative 0.01 0.1304 0.522
Echinococcus granulosus cyclin dependent kinase 0.01 0.1304 0.3892
Brugia malayi Protein kinase domain containing protein 0.01 0.1304 0.0969
Trypanosoma cruzi cdc2-related kinase 1 0.01 0.1304 1
Loa Loa (eye worm) cyclin domain-containing protein 0.056 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.01 0.1304 0.0969
Brugia malayi cell division control protein 2 homolog 0.01 0.1304 0.0969
Brugia malayi Cyclin C 0.0175 0.2714 0.2434
Trichomonas vaginalis CMGC family protein kinase 0.01 0.1304 0.522
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.01 0.1304 0.3892
Plasmodium vivax protein kinase Crk2 0.01 0.1304 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.01 0.1304 0.522
Brugia malayi cyclin-dependent kinase 7 homolog 0.0177 0.2769 0.2491

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of Streptococcus pneumoniae UPPS ChEMBL. 18295483
IC50 (binding) = 2 uM Inhibition of Streptococcus pneumoniae UPPS ChEMBL. 18295483
IC50 (binding) > 50 uM Inhibition of human FPPS ChEMBL. 18295483
IC50 (binding) > 50 uM Inhibition of human FPPS ChEMBL. 18295483
MIC (functional) = 4 ug ml-1 Antibacterial activity against Streptococcus pneumoniae by microdilution broth method ChEMBL. 18295483
MIC (functional) = 32 ug ml-1 Antibacterial activity against Enterococcus faecalis by microdilution broth method ChEMBL. 18295483
MIC (functional) = 32 ug ml-1 Antibacterial activity against Staphylococcus aureus by microdilution broth method ChEMBL. 18295483

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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