Detailed information for compound 461424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.446 | Formula: C21H20O4S
  • H donors: 1 H acceptors: 3 LogP: 4.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)CC1(C)SC(=O)C(=C1O)C
  • InChi: 1S/C21H20O4S/c1-13-18(22)21(2,26-20(13)24)12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)19(23)25-3/h4-11,22H,12H2,1-3H3
  • InChiKey: TYYGYHXULUMPDG-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
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative 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
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
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 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
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 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
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 tuberculosis Chalcone synthase Pks11 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 335 aa 294 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.9488 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0098 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0098 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.9488 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.9488 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0098 0 0.5
Brugia malayi nuclear hormone receptor 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0098 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0098 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0098 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0098 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0098 0 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.9488 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0098 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0098 0 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.9488 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0098 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.9488 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0098 0 0.5
Brugia malayi ecdysteroid receptor 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0098 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0098 0 0.5
Onchocerca volvulus 0.0098 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0098 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0098 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0098 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0098 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0098 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0098 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0098 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0098 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0098 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0098 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.9488 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0098 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0098 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0098 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0098 0 0.5
Brugia malayi steroid hormone receptor 0.0098 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.9488 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 uM Inhibition of Mycobacterium tuberculosis FabH ChEMBL. 17766110
IC50 (binding) = 3 uM Inhibition of Mycobacterium tuberculosis FabH ChEMBL. 17766110

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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