TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.206 | Formula: C16H15IN2O3
H donors: 3 H acceptors: 3 LogP: 2.96 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Ic1ccc(c(c1)/C=N/CCNC(=O)c1ccccc1O)O
InChi: 1S/C16H15IN2O3/c17-12-5-6-14(20)11(9-12)10-18-7-8-19-16(22)13-3-1-2-4-15(13)21/h1-6,9-10,20-21H,7-8H2,(H,19,22)/b18-10+
InChiKey: LHQJVCBXYBTVHH-VCHYOVAHSA-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	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
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 ulcerans	3-oxoacyl-ACP synthase	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
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
Chlamydia trachomatis	oxoacyl-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	beta-ketoacyl synthase-like protein	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	diuretic hormone 44 receptor GPRdih2	0.0036	0.0078	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0167	0.253	0.4765
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0783	0.0725
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0046	0.0271	0.021
Loa Loa (eye worm)	bromodomain containing protein	0.0036	0.0085	0.0161
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0313	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0428	0.0806
Schistosoma mansoni	zinc finger protein	0.004	0.0158	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Echinococcus multilocularis	muscleblind protein 1	0.0167	0.253	0.2483
Brugia malayi	Bromodomain containing protein	0.0078	0.087	0.2572
Echinococcus multilocularis	snurportin 1	0.0317	0.5309	0.528
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0783	0.0503
Loa Loa (eye worm)	hypothetical protein	0.008	0.0907	0.1708
Echinococcus granulosus	histone acetyltransferase MYST2	0.0062	0.0568	0.0509
Brugia malayi	RNA, U transporter 1	0.0084	0.0984	0.2942
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0748	0.9439
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.6548	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0078	0.0147
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0748	0.9439
Echinococcus granulosus	GPCR family 2	0.0036	0.0078	0.0016
Schistosoma mansoni	hypothetical protein	0.0335	0.5661	0.5634
Echinococcus granulosus	tar DNA binding protein	0.0201	0.3158	0.3115
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0783	0.1474
Brugia malayi	beta-lactamase family protein	0.0074	0.0783	0.2288
Echinococcus granulosus	chromobox protein 1	0.0072	0.0748	0.069
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0783	1
Echinococcus multilocularis	muscleblind protein	0.0167	0.253	0.2483
Loa Loa (eye worm)	mbt repeat family protein	0.0054	0.0428	0.0806
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0218	0.0914
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0963	0.1813
Schistosoma mansoni	chromobox protein	0.0072	0.0748	0.069
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0783	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Echinococcus granulosus	chromobox protein 1	0.0072	0.0748	0.069
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0252
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0054	0.0428	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.0907	0.085
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0078	0.0016
Schistosoma mansoni	tar DNA-binding protein	0.0201	0.3158	0.3115
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0218	0.279
Schistosoma mansoni	sex comb on midleg homolog	0.0054	0.0428	0.0368
Schistosoma mansoni	tar DNA-binding protein	0.0201	0.3158	0.3115
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.034	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0783	0.0503
Brugia malayi	beta-lactamase family protein	0.0074	0.0783	0.2288
Schistosoma mansoni	hypothetical protein	0.0036	0.0078	0.0016
Loa Loa (eye worm)	PHD-finger family protein	0.0042	0.0198	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0873	0.1644
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.6548	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0783	0.2288
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0073	0.078	0.0722
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0783	0.0503
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.034	0.5
Loa Loa (eye worm)	RNA binding protein	0.0201	0.3158	0.5948
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0078	0.0147
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.1513	0.4661
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0313	0.0252
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0317	0.5309	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0073	0.078	0.0722
Echinococcus multilocularis	tar DNA binding protein	0.0201	0.3158	0.3115
Brugia malayi	TAR-binding protein	0.0201	0.3158	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0313	0.0252
Brugia malayi	chromobox protein homolog 3	0.004	0.0162	0.0271
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.0907	1
Onchocerca volvulus		0.0054	0.0428	0.5464
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.0907	0.0215
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.034	0.5
Schistosoma mansoni	chromobox protein	0.0072	0.0748	0.069
Brugia malayi	RNA recognition motif domain containing protein	0.0201	0.3158	1
Schistosoma mansoni	bromodomain containing protein	0.0129	0.182	0.1769
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0783	0.5
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0219	0.3493	0.3452
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.6548	0.7924
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0054	0.0428	0.0368
Schistosoma mansoni	hypothetical protein	0.0077	0.0849	0.0792
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0218	0.0914
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0783	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0054	0.0428	0.5464
Echinococcus granulosus	SAM and MBT domain containing protein	0.0054	0.0428	0.0368
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0062	0.0568	0.0509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.6548	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.0907	0.0215
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0783	0.0725
Trypanosoma brucei	hypothetical protein, conserved	0.0074	0.0783	0.5
Loa Loa (eye worm)	MBCTL1	0.0062	0.0568	0.107
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.047	0.8161	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0078	0.0016
Schistosoma mansoni	hypothetical protein	0.0317	0.5309	0.528
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.034	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.0748	0.1409
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.0907	0.5
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0053	0.0392	0.0332
Schistosoma mansoni	tar DNA-binding protein	0.0201	0.3158	0.3115
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0783	0.7591
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.0849	0.2504
Brugia malayi	Probable ClpP-like protease	0.008	0.0907	0.2691
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0078	0.0016
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0783	0.0503
Brugia malayi	mbt repeat family protein	0.0054	0.0428	0.1136
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.0907	1
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0783	0.0503
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.1513	0.2851
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0062	0.0568	0.1591
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0062	0.0568	0.0509
Schistosoma mansoni	tar DNA-binding protein	0.0201	0.3158	0.3115
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0783	0.7591
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0313	0.0252
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0783	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0783	0.5
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.0907	0.085
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1035	0.195
Schistosoma mansoni	hypothetical protein	0.0042	0.0198	0.0137
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0783	1
Brugia malayi	Bromodomain containing protein	0.0153	0.2266	0.7104
Echinococcus granulosus	snurportin 1	0.0317	0.5309	0.528
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0313	0.0252
Echinococcus multilocularis	polycomb protein SCMH1	0.0054	0.0428	0.0368
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0783	0.0503
Echinococcus multilocularis	zinc finger protein	0.004	0.0158	0.0097
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.0907	0.0215
Onchocerca volvulus		0.0074	0.0783	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0252
Onchocerca volvulus		0.0074	0.0783	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.2103	0.3961
Loa Loa (eye worm)	TAR-binding protein	0.0201	0.3158	0.5948
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0062	0.0568	0.0509
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0783	1
Echinococcus granulosus	muscleblind protein	0.0167	0.253	0.2483
Schistosoma mansoni	hypothetical protein	0.0036	0.0078	0.0016
Trichomonas vaginalis	esterase, putative	0.0074	0.0783	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0783	0.1474
Echinococcus granulosus	fetal alzheimer antigen falz	0.0046	0.0271	0.021
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.6548	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0313	0.0589
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0252
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.6548	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0078	0.0016
Brugia malayi	RNA binding protein	0.0201	0.3158	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0849	0.1599
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0783	0.0503
Onchocerca volvulus		0.0074	0.0783	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0568	0.107
Echinococcus granulosus	zinc finger protein	0.004	0.0158	0.0097
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0201	0.3158	0.5948
Loa Loa (eye worm)	hypothetical protein	0.0167	0.253	0.4765
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.0907	0.085
Schistosoma mansoni	sex comb on midleg homolog	0.0054	0.0428	0.0368
Leishmania major	hypothetical protein, conserved	0.0074	0.0783	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0122	0.1684	0.1632
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.6548	1
Brugia malayi	Muscleblind-like protein	0.0167	0.253	0.7961
Loa Loa (eye worm)	hypothetical protein	0.004	0.0162	0.0304
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.034	0.5
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0748	0.069
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0219	0.3493	0.3452
Schistosoma mansoni	tar DNA-binding protein	0.0201	0.3158	0.3115
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0783	0.0503
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0078	0.0016
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.0907	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0783	0.1474
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0783	0.0503
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0078	0.0016
Echinococcus granulosus	polycomb protein SCMH1	0.0054	0.0428	0.0368
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0162	0.2064
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0062	0.0568	0.0509
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0122	0.1684	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1513	0.2851
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0062	0.0117
Brugia malayi	beta-lactamase	0.0074	0.0783	0.2288
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0748	0.069
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.1513	0.4661
Echinococcus granulosus	peptidase Clp S14 family	0.0053	0.0392	0.0332
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0783	0.0725
Brugia malayi	Heterochromatin protein 1	0.0072	0.0748	0.2175
Brugia malayi	mbt repeat family protein	0.0054	0.0428	0.1136
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0783	0.0503
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0046	0.0271	0.021
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.6548	1
Brugia malayi	PHD-finger family protein	0.0051	0.0361	0.0919

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.13 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: CHEMBL592923

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 1183911