Detailed information for compound 1618999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.417 | Formula: C17H20N2O4S
  • H donors: 2 H acceptors: 5 LogP: 1.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@](S(=O)(=O)C)(CCc1ccc(cc1)c1cccnc1)C
  • InChi: 1S/C17H20N2O4S/c1-17(16(20)19-21,24(2,22)23)10-9-13-5-7-14(8-6-13)15-4-3-11-18-12-15/h3-8,11-12,21H,9-10H2,1-2H3,(H,19,20)/t17-/m1/s1
  • InChiKey: QRJKJRHFZNJBHB-QGZVFWFLSA-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
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) UDP-3-O-acyl-GlcNAc deacetylase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Get druggable targets OG5_132025 All targets in OG5_132025
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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0558 0.4321 0.5794
Mycobacterium ulcerans polyketide synthase Pks9 0.0368 0.2173 0.2914
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.019 0.0159 0.0214
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0558 0.4321 0.064
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0558 0.4321 0.5794
Mycobacterium ulcerans Type I modular polyketide synthase 0.0558 0.4321 0.5794
Mycobacterium ulcerans thioesterase 0.0467 0.3293 0.4415
Mycobacterium ulcerans polyketide synthase Pks13 0.0835 0.7458 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0593 0.4715 0.6322
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0524 0.3933 0.3903
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0448 0.3082 0.4133
Mycobacterium ulcerans polyketide synthase 0.0593 0.4715 0.6322
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0543 0.4155 0.5572
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0456 0.3166 0.4245
Mycobacterium ulcerans polyketide synthase 0.0558 0.4321 0.5794
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0467 0.3293 0.4415
Mycobacterium leprae Probable polyketide synthase Pks1 0.0593 0.4715 0.6322
Loa Loa (eye worm) hypothetical protein 0.0939 0.8633 1
Mycobacterium ulcerans thioesterase TesA 0.0467 0.3293 0.4415
Onchocerca volvulus Fatty acid synthase homolog 0.101 0.944 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0593 0.4715 0.6322
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0593 0.4715 0.6322
Mycobacterium tuberculosis Probable thioesterase TesA 0.0467 0.3293 0.4415
Mycobacterium ulcerans Type I modular polyketide synthase 0.0558 0.4321 0.5794
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0448 0.3082 0.4133
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0364 0.2122 0.2595
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0448 0.3082 0.4133
Mycobacterium leprae Polyketide synthase Pks13 0.0835 0.7458 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0593 0.4715 0.6322
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0319 0.1613 0.2163
Chlamydia trachomatis UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase 0.0871 0.7865 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0368 0.2173 0.2914
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0524 0.3933 0.5274
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0227 0.0572 0.0768
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0593 0.4715 0.6322
Onchocerca volvulus 0.0976 0.9046 0.9285
Mycobacterium ulcerans Type I modular polyketide synthase 0.0558 0.4321 0.5794
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0835 0.7458 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0403 0.2564 0.3438
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0558 0.4321 0.5794
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0558 0.4321 0.5794
Toxoplasma gondii type I fatty acid synthase, putative 0.0593 0.4715 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0558 0.4321 0.5794
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0558 0.4321 0.5794
Toxoplasma gondii type I fatty acid synthase, putative 0.0399 0.2522 0.3738
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0543 0.4155 0.5572
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0593 0.4715 0.6322
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0593 0.4715 0.6322
Loa Loa (eye worm) hypothetical protein 0.0312 0.1533 0.0789
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0368 0.2173 0.2914
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0835 0.7458 1
Loa Loa (eye worm) fatty acid synthase 0.0553 0.4265 0.4334

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.84 nM BindingDB_Patents: Enzyme Assay. IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System. ChEMBL. No reference
IC50 (binding) = 3.84 nM BindingDB_Patents: Enzyme Assay. IC50 determination in the LpxC enzyme assay was carried out in a similar manner to that described by Malikzay et al in the 2006 Poster, Screening LpxC (UDP-3-O(R-3-hydroxymyristoyl)-GlcNAc deacetylase) using BioTrove Rapid Fire HTS Mass Spectrometry (aNew Lead Discovery and bInflammation and Infectious Disease, cStructural Chemistry, Schering-Plough Research Institute, Kenilworth, N.J. 07033, (BioTrove, Inc. 12 Gill St., Suite 4000, Woburn, Mass. 01801). Briefly, Pseudomonas aeruginosa LpxC enzyme (0.1 nM) purified from E. coli-overexpressing bacteria was incubated at 25° C. in a final volume of 50 ul containing 0.5 uM UDP-3-O(R-3-hydroxydecanoyl)-N-acetylglucosamine, 1 mg/mL BSA, and 50 mM sodium phosphate buffer, pH 8.0 in the presence and absence of inhibitor compound. At the end of 1 hour, 5 ul of 1N HCl was added to stop the enzyme reaction; the plates were centrifuged, and then processed with the BioTrove Rapidfire HTMS Mass Spectrometry System. 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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