TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.103 | Formula: C16H14I2N2O3
H donors: 3 H acceptors: 3 LogP: 3.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Ic1cc(/C=N/CCNC(=O)c2ccccc2O)c(c(c1)I)O
InChi: 1S/C16H14I2N2O3/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: CDKZGNZJYGVGRN-DJKKODMXSA-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
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 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
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
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
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, 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
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
Echinococcus multilocularis	chromobox protein 1	0.0139	0.1017	0.2168
Echinococcus multilocularis	chromobox protein 1	0.0139	0.1017	0.2168
Echinococcus granulosus	histone lysine methyltransferase setb	0.0091	0.0553	0.118
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Giardia lamblia	PHD finger protein 15	0.0091	0.0558	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.043	0.0561
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0088	0.0521	0.1112
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.0553	0.118
Onchocerca volvulus		0.1078	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0212	0.0227
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0128	0.0272
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0159	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0064	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.3349	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0128	0.0128
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0487	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0558	0.0558
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0159	1
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0064	0.5
Brugia malayi	jmjC domain containing protein	0.0111	0.0742	0.0742
Trichomonas vaginalis	set domain proteins, putative	0.0722	0.6593	1
Onchocerca volvulus		0.0722	0.6593	0.6571
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0553	0.0553
Schistosoma mansoni	hypothetical protein	0.0523	0.4689	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.1078	0.2299
Trichomonas vaginalis	chromobox protein, putative	0.0139	0.1017	0.1459
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0212	0.0227
Brugia malayi	Heterochromatin protein 1	0.0139	0.1017	0.1017
Echinococcus multilocularis	muscleblind protein	0.0149	0.1107	0.236
Mycobacterium leprae	Probable lipase LipE	0.004	0.0064	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0634	0.5754	0.5754
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0255	0.2119	0.6257
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0091	0.0558	0.119
Brugia malayi	Muscleblind-like protein	0.0149	0.1107	0.1107
Echinococcus multilocularis	lysine specific demethylase 5A	0.0111	0.0742	0.1583
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.3349	1
Plasmodium falciparum	phd finger protein, putative	0.0091	0.0558	0.149
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0128	0.0272
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.3349	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0111	0.0742	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0686	0.0686
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0064	0.0136
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1184	0.1184
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0368	0.0368
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0105	0.0826
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0091	0.0553	0.9903
Loa Loa (eye worm)	acetyltransferase	0.015	0.1118	0.1118
Echinococcus multilocularis	geminin	0.0523	0.4689	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0159	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.03	0.255	0.5439
Echinococcus multilocularis	jumonji domain containing protein	0.0127	0.0901	0.1922
Brugia malayi	Bromodomain containing protein	0.0095	0.0593	0.0593
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1107	0.1107
Echinococcus granulosus	PHD finger protein rhinoceros	0.0091	0.0558	0.119
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0091	0.0553	0.118
Loa Loa (eye worm)	IKK protein kinase	0.1078	1	1
Brugia malayi	PHD-finger family protein	0.0091	0.0558	0.0558
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0105	0.0062
Loa Loa (eye worm)	jmjC domain-containing protein	0.0111	0.0742	0.0742
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0269	0.0269
Echinococcus granulosus	geminin	0.0523	0.4689	1
Echinococcus granulosus	jumonji domain containing protein	0.0127	0.0901	0.1922
Plasmodium vivax	hypothetical protein, conserved	0.0091	0.0558	0.1504
Toxoplasma gondii	PHD-finger domain-containing protein	0.0091	0.0558	1
Echinococcus granulosus	muscleblind protein	0.0149	0.1107	0.236
Echinococcus granulosus	chromobox protein 1	0.0139	0.1017	0.2168
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0128	0.0272
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.015	0.1118	0.2385
Echinococcus granulosus	peregrin	0.0095	0.0593	0.1265
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0686	0.0686
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0128	0.0128
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0091	0.0558	0.119
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0091	0.0553	0.118
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0064	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.3349	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0105	0.0062
Schistosoma mansoni	chromobox protein	0.0139	0.1017	0.2168
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0686	0.0686
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.015	0.1118	0.2385
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0064	0.0064
Echinococcus granulosus	chromobox protein 1	0.0139	0.1017	0.2168
Brugia malayi	beta-lactamase family protein	0.004	0.0064	0.0064
Brugia malayi	Pre-SET motif family protein	0.0091	0.0553	0.0553
Loa Loa (eye worm)	jmjC domain-containing protein	0.0189	0.1491	0.1491
Plasmodium vivax	SET domain protein, putative	0.0091	0.0553	0.149
Schistosoma mansoni	chromobox protein	0.0139	0.1017	0.2168
Onchocerca volvulus	Alhambra homolog	0.0091	0.0558	0.0497
Brugia malayi	jmjC domain containing protein	0.03	0.255	0.255
Loa Loa (eye worm)	heterochromatin protein 1	0.0139	0.1017	0.1017
Brugia malayi	beta-lactamase	0.004	0.0064	0.0064
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0105	0.0826
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Brugia malayi	F/Y-rich N-terminus family protein	0.0033	0.0001	0.0001
Echinococcus granulosus	lysine specific demethylase 5A	0.0111	0.0742	0.1583
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.3349	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Brugia malayi	Pre-SET motif family protein	0.0634	0.5754	0.5754
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0159	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0064	0.0136
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0487	0.0648
Schistosoma mansoni	hypothetical protein	0.0091	0.0558	0.119
Schistosoma mansoni	hypothetical protein	0.0523	0.4689	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.3349	0.5
Schistosoma mansoni	hypothetical protein	0.0072	0.0368	0.0786
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0128	0.0272
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0105	0.0223
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0078	0.043	0.0369
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.0159	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0033	0.0001	0.0002
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0128	0.0272
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0128	0.0272
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0105	0.0124
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0114	0.0772	0.1646
Onchocerca volvulus		0.0061	0.0269	0.0206
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0078	0.043	0.043
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0686	0.0686
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.0553	0.118
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1107	0.1107
Onchocerca volvulus		0.0114	0.0772	0.0712
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0064	0.0136
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0111	0.0742	0.1583
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.03	0.255	0.5439
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0064	0.0136
Leishmania major	hypothetical protein, conserved	0.004	0.0064	0.5
Echinococcus multilocularis	peregrin	0.0095	0.0593	0.1265
Echinococcus multilocularis	muscleblind protein 1	0.0149	0.1107	0.236
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.3349	1
Trichomonas vaginalis	chromobox protein, putative	0.0139	0.1017	0.1459
Toxoplasma gondii	PHD-finger domain-containing protein	0.0091	0.0558	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.3349	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.0553	0.118
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0128	0.0272
Loa Loa (eye worm)	PHD-finger family protein	0.0091	0.0558	0.0558
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.043	0.0561
Brugia malayi	chromobox protein homolog 3	0.0078	0.043	0.043
Schistosoma mansoni	jumonji domain containing protein	0.0238	0.1961	0.4182
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0064	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0084	0.0487	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0368	0.0368
Brugia malayi	acetyltransferase, GNAT family protein	0.015	0.1118	0.1118
Brugia malayi	beta-lactamase family protein	0.004	0.0064	0.0064

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.72 ug ml-1	Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting	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: CHEMBL593881

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 1086872