Detailed information for compound 1854200

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.306 | Formula: C16H15N3O7
  • H donors: 5 H acceptors: 9 LogP: -1.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccc(c1)n1nnc(c1)C1=C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O
  • InChi: 1S/C16H15N3O7/c20-12-6-16(26,15(24)25)5-10(13(12)21)11-7-19(18-17-11)9-3-1-2-8(4-9)14(22)23/h1-5,7,12-13,20-21,26H,6H2,(H,22,23)(H,24,25)/t12-,13-,16+/m1/s1
  • InChiKey: CVIDBOLEBIAPKP-IOASZLSFSA-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
Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 3-dehydroquinate dehydratase Starlite/ChEMBL No references
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Starlite/ChEMBL No references
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) 3-dehydroquinate dehydratase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 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 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
Mycobacterium leprae 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
Trypanosoma congolense hypothetical protein, conserved 3-dehydroquinate dehydratase   157 aa 127 aa 24.4 %
Mycobacterium tuberculosis Possible alanine rich transferase 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 147 aa 148 aa 26.4 %
Plasmodium berghei glutamine--fructose-6-phosphate aminotransferase [isomerizing], putative 3-dehydroquinate dehydratase   157 aa 178 aa 20.2 %
Plasmodium yoelii glucosamine-fructose-6-phosphate aminotransferase 3-dehydroquinate dehydratase   157 aa 178 aa 20.8 %
Trypanosoma congolense Methyltransferase domain/Methyltransferase involved in Williams-Beuren syndrome, putative 3-dehydroquinate dehydratase   157 aa 127 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1649 0.1741 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.268 0.4918 1
Brugia malayi Carboxyl transferase domain containing protein 0.4177 0.9533 0.5
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.4286 0.9869 1
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.4286 0.9869 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1649 0.1741 0.1741
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4177 0.9533 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.4328 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1649 0.1741 0.1741
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4328 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3132 0.6314 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3132 0.6314 0.5
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) 0.4286 0.9869 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4328 1 1
Chlamydia trachomatis biotin carboxylase 0.1497 0.1274 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4328 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.4328 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.4328 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1720 nM Competitive reversible inhibition of Strepotomyces coelicolor type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay ChEMBL. No reference
Ki (binding) = 3126 nM Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay ChEMBL. No reference
Ki (binding) = 5780 nM Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay ChEMBL. No reference

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

No literature references available for this target.

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