TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.2 | Formula: C16H14Cl2N2O3
H donors: 3 H acceptors: 3 LogP: 3.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cc(/C=N/CCNC(=O)c2ccccc2O)c(c(c1)Cl)O
InChi: 1S/C16H14Cl2N2O3/c17-11-7-10(15(22)13(18)8-11)9-19-5-6-20-16(23)12-3-1-2-4-14(12)21/h1-4,7-9,21-22H,5-6H2,(H,20,23)/b19-9+
InChiKey: IUJSUOSUBXTLFB-DJKKODMXSA-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
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
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	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
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	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
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, 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
Mycobacterium ulcerans	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 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	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
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0115	0.0928
Schistosoma mansoni	hypothetical protein	0.049	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0375	0.0424
Onchocerca volvulus		0.0034	0.0608	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0375	0.0303
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0923	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0375	0.0303
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0375	1
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0608	0.758
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0375	1
Schistosoma mansoni	cpg binding protein	0.0036	0.0648	0.0648
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Leishmania major	DNA polymerase eta, putative	0.0023	0.0375	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0923	1
Echinococcus granulosus	dna polymerase eta	0.0023	0.0375	0.0303
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0375	0.0303
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0375	1
Brugia malayi	hypothetical protein	0.0043	0.0787	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.7791	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0375	1
Schistosoma mansoni	cpg binding protein	0.0036	0.0648	0.0648
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0074	0.0074
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.7791	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.7791	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0375	1
Trypanosoma brucei	unspecified product	0.0023	0.0375	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0375	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0375	0.4438
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0118	0.1274
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0375	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0227	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0787	0.7512
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0375	0.0375
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0375	0.0424
Schistosoma mansoni	cpg binding protein	0.0034	0.0608	0.0608
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0375	1
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0375	0.0375
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.7791	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.7791	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0375	0.4438
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0375	0.5855
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0787	0.0718
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0227	0.55
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0065	0.1242	1
Schistosoma mansoni	hypothetical protein	0.0203	0.4083	0.4083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0227	0.55
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0375	1
Trypanosoma brucei	unspecified product	0.0016	0.0227	0.55
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0375	1
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0375	0.0303
Entamoeba histolytica	hypothetical protein	0.0043	0.0787	0.7512
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0375	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0923	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0608	1
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.7791	0.5
Echinococcus multilocularis	cpg binding protein	0.0036	0.0648	0.0578
Schistosoma mansoni	hypothetical protein	0.0203	0.4083	0.4083
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0375	0.5855
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0787	0.0787
Schistosoma mansoni	hypothetical protein	0.0043	0.0787	0.0787
Trypanosoma brucei	unspecified product	0.0016	0.0227	0.55
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0923	1
Echinococcus granulosus	cpg binding protein	0.0036	0.0648	0.0578
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0375	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0375	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0375	0.0375
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0073	0.1403	0.1403
Echinococcus granulosus	geminin	0.0203	0.4083	0.4039
Echinococcus multilocularis	dnaJ subfamily B	0.049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0375	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0375	0.0303
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Schistosoma mansoni	DNA polymerase IV / kappa	0.0007	0.0046	0.0046
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.7791	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0118	0.0044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0787	0.7512
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0787	0.7512
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0787	0.0718
Echinococcus multilocularis	geminin	0.0203	0.4083	0.4039
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0923	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0375	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.7791	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 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)	= 1.56 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: CHEMBL592924

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 1087394