TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.156 | Formula: C18H18I2N2O3
H donors: 3 H acceptors: 3 LogP: 4.38 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC(/N=C/c1cc(I)cc(c1O)I)CNC(=O)c1ccc(cc1O)C
InChi: 1S/C18H18I2N2O3/c1-10-3-4-14(16(23)5-10)18(25)22-8-11(2)21-9-12-6-13(19)7-15(20)17(12)24/h3-7,9,11,23-24H,8H2,1-2H3,(H,22,25)/b21-9+
InChiKey: WOXQRZVBSDKROY-ZVBGSRNCSA-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
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
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	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
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
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
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	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	0.1014	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0704	0.0704
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0704	0.0704
Brugia malayi	glutaminase DH11.1	0.0187	0.472	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0983	0.0694
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0983	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0111	0.0234
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0704	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0111	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0111	0.0234
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0704	0.1287
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0704	1
Onchocerca volvulus		0.0038	0.0704	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0983	0.0694
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0704	0.0704
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1014	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0016	0.0111	0.0111
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.3219	0.6821
Loa Loa (eye worm)	glutaminase	0.0187	0.472	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.039	0.039
Brugia malayi	beta-lactamase family protein	0.0038	0.0704	0.1287
Onchocerca volvulus		0.0038	0.0704	1
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0704	1
Brugia malayi	hypothetical protein	0.0027	0.039	0.0607
Toxoplasma gondii	ABC1 family protein	0.0038	0.0704	1
Mycobacterium ulcerans	glutaminase	0.0187	0.472	0.472
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0704	0.0704
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0983	0.2082
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0704	0.0704
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0983	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0983	1
Schistosoma mansoni	glutaminase	0.0187	0.472	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1014	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.039	0.039
Loa Loa (eye worm)	glutaminase 2	0.0187	0.472	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	1
Brugia malayi	beta-lactamase	0.0038	0.0704	0.1287
Brugia malayi	beta-lactamase family protein	0.0038	0.0704	0.1287
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0704	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	1
Leishmania major	hypothetical protein, conserved	0.0027	0.039	0.4716
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0111	0.0111
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0704	0.1491
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0704	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.3219	0.6821
Brugia malayi	MH2 domain containing protein	0.0132	0.3219	0.6744
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0111	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0983	0.1892
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0704	0.0704
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0111	0.0111
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1014	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0016	0.0111	0.0111
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0704	0.1491
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0016	0.0111	0.0111
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0704	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0704	0.0704
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0016	0.0111	0.0111
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0704	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0704	0.0704
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1014	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.039	0.039
Mycobacterium ulcerans	lipase LipD	0.0038	0.0704	0.0704
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0704	0.0704
Mycobacterium ulcerans	hypothetical protein	0.0016	0.0111	0.0111
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0016	0.0111	0.0111
Brugia malayi	hypothetical protein	0.0017	0.0136	0.0055
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0704	0.0704
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0704	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0983	0.0694
Onchocerca volvulus		0.0038	0.0704	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0016	0.0111	0.0111
Trichomonas vaginalis	glutaminase, putative	0.0187	0.472	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0704	0.0704
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0983	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.6259	0.6259
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0704	0.1491
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0704	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.039	0.0827
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0704	0.0704

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.95 ug ml-1	Inhibition of Escherichia coli KAS3 after 1 min assessed as incorporation of 3H signal in the final product by liquid scintillation counter	ChEMBL.	20304657

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: CHEMBL1091942

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 1115176