TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.435 | Formula: C20H19NO3S
H donors: 2 H acceptors: 3 LogP: 3.18 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1SC(C(=C1C)O)(C)Cc1ccc(cc1)c1ccc(cc1)C(=O)N
InChi: 1S/C20H19NO3S/c1-12-17(22)20(2,25-19(12)24)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(21)23/h3-10,22H,11H2,1-2H3,(H2,21,23)
InChiKey: KTBOOMBVZWRZQS-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	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
Plasmodium berghei	apicoplast 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
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
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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	thyroid hormone receptor alpha	0.01	0.0506	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.01	0.0506	0.0506
Brugia malayi	photoreceptor-specific nuclear receptor	0.01	0.0506	0.0506
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.355	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.01	0.0506	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.01	0.0506	0.0506
Schistosoma mansoni	steroid hormone receptor ad4bp	0.01	0.0506	0.1202
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.01	0.0506	0.0506
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.01	0.0506	0.0506
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.01	0.0506	0.0506
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.355	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Onchocerca volvulus		0.01	0.0506	0.5
Schistosoma mansoni	thyroid hormone receptor	0.01	0.0506	0.1202
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.01	0.0506	0.1202
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.01	0.0506	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.01	0.0506	0.0506
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.01	0.0506	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.355	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.01	0.0506	0.0506
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Schistosoma mansoni	RAR-like nuclear receptor	0.01	0.0506	0.1202
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.01	0.0506	0.0506
Loa Loa (eye worm)	steroid hormone receptor	0.01	0.0506	0.0506
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.01	0.0506	1
Loa Loa (eye worm)	hypothetical protein	0.0983	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.01	0.0506	0.1202
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.01	0.0506	0.1202
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.01	0.0506	0.0506
Schistosoma mansoni	nuclear hormone receptor	0.01	0.0506	0.1202
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.01	0.0506	0.0506
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.01	0.0506	0.0506
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.01	0.0506	0.0506
Brugia malayi	steroid hormone receptor	0.01	0.0506	0.0506
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.01	0.0506	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.01	0.0506	1
Echinococcus granulosus	FTZ F1 alpha	0.01	0.0506	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.355	0.5
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.355	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.01	0.0506	0.0506
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0444	0.4207	1
Brugia malayi	ecdysteroid receptor	0.01	0.0506	0.0506
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.01	0.0506	0.0506
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.01	0.0506	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.01	0.0506	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.01	0.0506	0.0506
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.01	0.0506	0.0506
Brugia malayi	Steroid receptor seven-up type 2	0.01	0.0506	0.0506
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.01	0.0506	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.01	0.0506	1
Brugia malayi	nuclear hormone receptor	0.01	0.0506	0.0506
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.01	0.0506	1
Loa Loa (eye worm)	hypothetical protein	0.0957	0.972	0.972
Schistosoma mansoni	coup transcription factor	0.01	0.0506	0.1202
Schistosoma mansoni	thyroid hormone receptor	0.01	0.0506	0.1202
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.01	0.0506	0.0506
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.01	0.0506	1
Onchocerca volvulus	Bile acid receptor homolog	0.01	0.0506	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.01	0.0506	0.1202
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.01	0.0506	0.1202
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.355	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.01	0.0506	1
Brugia malayi	nuclear receptor NHR-88	0.01	0.0506	0.0506
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.01	0.0506	0.1202
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.01	0.0506	0.0506
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.01	0.0506	0.0506
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.355	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.01	0.0506	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.01	0.0506	0.0506
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.355	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.01	0.0506	0.0506
Echinococcus granulosus	ecdysone induced protein 78C	0.01	0.0506	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.01	0.0506	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.01	0.0506	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.01	0.0506	0.1202
Loa Loa (eye worm)	hypothetical protein	0.01	0.0506	0.0506
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.01	0.0506	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 uM	Inhibition of Mycobacterium tuberculosis FabH	ChEMBL.	17766110
IC50 (binding)	= 4 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 461422