Detailed information for compound 1038274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.301 | Formula: C16H17FO6
  • H donors: 4 H acceptors: 5 LogP: 0.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@](O)(C=C([C@H]1O)/C=C/COc1ccc(cc1)F)C(=O)O
  • InChi: 1S/C16H17FO6/c17-11-3-5-12(6-4-11)23-7-1-2-10-8-16(22,15(20)21)9-13(18)14(10)19/h1-6,8,13-14,18-19,22H,7,9H2,(H,20,21)/b2-1+/t13-,14-,16+/m1/s1
  • InChiKey: XOSLAWHUCVDCJK-IOFCFPLSSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Get druggable targets OG5_132746 All targets in OG5_132746
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Possible alanine rich transferase 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 147 aa 148 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni survival motor neuron protein 0.0048 0.008 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.1412 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.1412 1
Brugia malayi hypothetical protein 0.0233 0.1412 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.008 0.0566
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1429 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.008 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0 0.5
Onchocerca volvulus 0.0048 0.008 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.1412 1
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1429 1 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 120 nM Competitive inhibition of Mycobacterium tuberculosis DHQ2 ChEMBL. 21780742

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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