TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.781 | Formula: C17H17ClN2O3
H donors: 3 H acceptors: 3 LogP: 3.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)/C=N/CCCNC(=O)c1ccccc1O)O
InChi: 1S/C17H17ClN2O3/c18-13-6-7-15(21)12(10-13)11-19-8-3-9-20-17(23)14-4-1-2-5-16(14)22/h1-2,4-7,10-11,21-22H,3,8-9H2,(H,20,23)/b19-11+
InChiKey: QJMKZBGMOWECPE-YBFXNURJSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	3-oxoacyl-[acyl-carrier-protein] synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	beta-ketoacyl-ACP synthase 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
Plasmodium berghei	apicoplast 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
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	3-oxoacyl-ACP synthase	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
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Conserved hypothetical protein	3-oxoacyl-[acyl-carrier-protein] synthase III	317 aa	265 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.106	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0	0.5
Echinococcus granulosus	FTZ F1 alpha	0.001	0	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0	0.5
Schistosoma mansoni	coup transcription factor	0.001	0	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.001	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.001	0	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.106	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0	0.5
Brugia malayi	nuclear hormone receptor	0.001	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.001	0	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0	0.5
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	0.5
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	0.5
Brugia malayi	steroid hormone receptor	0.001	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.106	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0	0.5
Onchocerca volvulus		0.001	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0	0.5
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.106	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.001	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.106	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0	0.5
Brugia malayi	ecdysteroid receptor	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.64 ug ml-1	Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting	ChEMBL.	19884012
MIC (functional)	= 25 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay	ChEMBL.	19884012

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

ChEMBL: CHEMBL610486

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 1106329