Detailed information for compound 1974507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.494 | Formula: C18H21NO4S2
  • H donors: 2 H acceptors: 4 LogP: 3.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(S(=O)(=O)C)(CCc1ccc(cc1)Sc1ccccc1)C
  • InChi: 1S/C18H21NO4S2/c1-18(17(20)19-21,25(2,22)23)13-12-14-8-10-16(11-9-14)24-15-6-4-3-5-7-15/h3-11,21H,12-13H2,1-2H3,(H,19,20)
  • InChiKey: CWUXMNDZRICHTN-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
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) UDP-3-O-acyl-GlcNAc deacetylase Starlite/ChEMBL 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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0503 0.432 0.5793
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0332 0.2171 0.2912
Toxoplasma gondii type I fatty acid synthase, putative 0.036 0.2523 0.3741
Mycobacterium ulcerans Type I modular polyketide synthase 0.0503 0.432 0.5793
Mycobacterium ulcerans polyketide synthase Pks13 0.0752 0.7457 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0534 0.4714 0.6321
Mycobacterium ulcerans Type I modular polyketide synthase 0.0503 0.432 0.5793
Onchocerca volvulus 0.0879 0.9048 0.9285
Loa Loa (eye worm) fatty acid synthase 0.0498 0.4266 0.4336
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0534 0.4714 0.6321
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0503 0.432 0.5793
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0421 0.3293 0.4416
Loa Loa (eye worm) hypothetical protein 0.0281 0.1531 0.0786
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0328 0.2123 0.2597
Mycobacterium ulcerans thioesterase 0.0421 0.3293 0.4416
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0534 0.4714 0.6321
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0503 0.432 0.5793
Toxoplasma gondii type I fatty acid synthase, putative 0.0534 0.4714 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0534 0.4714 0.6321
Chlamydia trachomatis UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase 0.0871 0.8949 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0911 0.9442 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0404 0.308 0.4131
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0287 0.1614 0.2164
Loa Loa (eye worm) hypothetical protein 0.0846 0.8633 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0752 0.7457 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0752 0.7457 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0534 0.4714 0.6321
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0472 0.3934 0.3904
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0534 0.4714 0.6321
Mycobacterium tuberculosis Probable thioesterase TesA 0.0421 0.3293 0.4416
Mycobacterium ulcerans polyketide synthase 0.0534 0.4714 0.6321
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0534 0.4714 0.6321
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0503 0.432 0.5793
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0171 0.0157 0.0211
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0534 0.4714 0.6321
Mycobacterium ulcerans thioesterase TesA 0.0421 0.3293 0.4416
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0363 0.2564 0.3439
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0472 0.3934 0.5276
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0503 0.432 0.0636
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0404 0.308 0.4131
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0332 0.2171 0.2912
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.049 0.4156 0.5574
Mycobacterium leprae Polyketide synthase Pks13 0.0752 0.7457 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0503 0.432 0.5793
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0204 0.0573 0.0768
Mycobacterium ulcerans polyketide synthase 0.0503 0.432 0.5793
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0404 0.308 0.4131
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0503 0.432 0.5793
Mycobacterium ulcerans polyketide synthase Pks9 0.0332 0.2171 0.2912
Mycobacterium ulcerans Type I modular polyketide synthase 0.0503 0.432 0.5793
Mycobacterium tuberculosis Polyketide synthase Pks2 0.049 0.4156 0.5574
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0411 0.3164 0.4243

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.9 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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