Detailed information for compound 1843799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.346 | Formula: C15H14N2O6S
  • H donors: 4 H acceptors: 5 LogP: 2.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cc(c(s1)C(=O)O)NC(=O)NCC(=O)O
  • InChi: 1S/C15H14N2O6S/c1-23-9-4-2-8(3-5-9)11-6-10(13(24-11)14(20)21)17-15(22)16-7-12(18)19/h2-6H,7H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)
  • InChiKey: RHUAVEAOIMMSIX-UHFFFAOYSA-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 2-heptyl-4(1H)-quinolone synthase PqsD Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans chalcone synthase, Pks11 2-heptyl-4(1H)-quinolone synthase PqsD   337 aa 293 aa 27.3 %
Mycobacterium ulcerans chalcone/stilbene synthase 2-heptyl-4(1H)-quinolone synthase PqsD   337 aa 278 aa 25.5 %
Mycobacterium tuberculosis Conserved hypothetical protein 2-heptyl-4(1H)-quinolone synthase PqsD   337 aa 307 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0076 0.1455 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.005 0.0737 0.2941
Loa Loa (eye worm) fatty acid synthase 0.0075 0.1427 0.4318
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0026 0.0063 0.0063
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.1587 0.1587
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0719 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0064 0.1102 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0043 0.054 0.054
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0074 0.139 0.139
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0144 0.3356 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 1 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0081 0.1587 0.6337
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0719 0.5
Mycobacterium ulcerans thioesterase 0.0064 0.1102 0.1102
Mycobacterium ulcerans polyketide synthase Pks13 0.0114 0.2505 0.2505
Mycobacterium ulcerans thioesterase TesA 0.0064 0.1102 0.1102
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0074 0.139 0.139
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0076 0.1455 0.1455
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0071 0.1316 0.1316
Mycobacterium leprae Probable polyketide synthase Pks1 0.0081 0.1587 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0071 0.1316 0.3889
Onchocerca volvulus 0.0133 0.3027 0.9285
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0076 0.1455 0.1455
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0719 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0114 0.2505 0.2505
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0081 0.1587 0.1587
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 1 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 1 1
Mycobacterium leprae Polyketide synthase Pks13 0.0114 0.2505 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0719 0.5
Mycobacterium ulcerans polyketide synthase 0.0076 0.1455 0.1455
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0081 0.1587 0.1587
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0049 0.071 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.005 0.0737 0.0737
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0114 0.2505 0.2505
Loa Loa (eye worm) hypothetical protein 0.0128 0.2898 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0076 0.1455 0.1455
Toxoplasma gondii type I fatty acid synthase, putative 0.0081 0.1587 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0719 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0076 0.1455 0.0684
Onchocerca volvulus Fatty acid synthase homolog 0.0137 0.3159 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0055 0.0858 0.0858
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0061 0.1041 0.4155
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 1 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0064 0.1102 0.1102
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0081 0.1587 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0076 0.1455 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0031 0.0192 0.0192
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.0844 0.3708
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 1 0.5
Mycobacterium ulcerans polyketide synthase 0.0081 0.1587 0.1587
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.1455 0.1455
Mycobacterium ulcerans polyketide synthase Pks9 0.005 0.0737 0.0737
Loa Loa (eye worm) hypothetical protein 0.0043 0.0522 0.0823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0061 0.1041 0.1041
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0061 0.1041 0.1041
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.1455 0.1455
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0076 0.1455 0.1455
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0081 0.1587 0.1587
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0062 0.1069 0.1069
Mycobacterium ulcerans Type I modular polyketide synthase 0.0076 0.1455 0.1455
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0081 0.1587 0.1587

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in Escherichia coli BL21 (deltaDE3) using anthraniloyl-CoA/beta-ketodecanoic acid as substrate assessed as HHQ formation preincubated for 10 mins followed by substrate addition by HPLC/MS-MS analysis ChEMBL. 25874327

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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