TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.42 | Formula: C22H21N3O4
H donors: 0 H acceptors: 4 LogP: 4.54 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])OC(=O)/C=C/c1ccc(cc1)c1ccccc1
InChi: 1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+
InChiKey: HTSCERKQDUXGIR-JLHYYAGUSA-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 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
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
Wolbachia endosymbiont of Brugia malayi	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 vivax	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
Plasmodium berghei	apicoplast 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
Schistosoma mansoni	hypothetical protein	0.0069	0.1628	0.6097
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0635	0.2377
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.0068	0.0033
Brugia malayi	exodeoxyribonuclease III family protein	0.0013	0.0133	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0928	0.3067
Echinococcus granulosus	transient receptor potential ion channel A	0.0066	0.1547	0.5795
Onchocerca volvulus	Alhambra homolog	0.003	0.0571	0.1456
Schistosoma mansoni	kinase	0.0049	0.1084	0.4061
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	0.4396
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.2347	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.1628	0.5382
Echinococcus multilocularis	phd:f box containing protein	0.001	0.0035	0.013
Brugia malayi	RNA binding protein	0.0065	0.1501	0.4963
Schistosoma mansoni	protein phosphatase 2C	0.001	0.0035	0.013
Trypanosoma brucei	polo-like protein kinase	0.0096	0.2347	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0571	0.7983
Echinococcus multilocularis	transient receptor potential gamma protein	0.0069	0.1608	0.6024
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2347	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0045	0.0989	0.3704
Brugia malayi	jmjC domain containing protein	0.0037	0.0766	0.2533
Schistosoma mansoni	phd/f-box containing protein	0.001	0.0035	0.013
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0571	0.2141
Schistosoma mansoni	jumonji domain containing protein	0.001	0.0035	0.013
Loa Loa (eye worm)	hypothetical protein	0.001	0.0035	0.0115
Echinococcus granulosus	short transient receptor potential channel 6	0.0045	0.0989	0.3704
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Echinococcus granulosus	GPCR family 2	0.0032	0.0635	0.2377
Brugia malayi	PHD-finger family protein	0.0011	0.0066	0.0218
Brugia malayi	Transient-receptor-potential like protein	0.0025	0.0459	0.1518
Brugia malayi	CXXC zinc finger family protein	0.0018	0.0269	0.0889
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.1501	0.4963
Echinococcus granulosus	tar DNA binding protein	0.0065	0.1501	0.5623
Echinococcus multilocularis	geminin	0.0108	0.2669	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0571	0.2141
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.2375	0.8896
Schistosoma mansoni	hypothetical protein	0.0032	0.0635	0.2377
Loa Loa (eye worm)	jmjC domain-containing protein	0.001	0.0035	0.0115
Echinococcus multilocularis	jumonji domain containing 1A	0.001	0.0035	0.013
Brugia malayi	MH2 domain containing protein	0.0122	0.3024	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.2347	0.776
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1628	0.5382
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0635	0.2098
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.2347	0.776
Echinococcus granulosus	phd:f box containing protein	0.001	0.0035	0.013
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.001	0.0038	0.0014
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0766	0.2533
Schistosoma mansoni	hypothetical protein	0.001	0.0038	0.0142
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Schistosoma mansoni	transient receptor potential channel	0.0045	0.0989	0.3704
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1501	0.5623
Schistosoma mansoni	hypothetical protein	0.0108	0.2669	1
Giardia lamblia	Kinase, PLK	0.0096	0.2347	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.001	0.0038	0.0048
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0013	0.0133	0.0426
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0013	0.0133	0.0499
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.2347	1
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0011	0.0063	0.0235
Brugia malayi	jmjC domain containing protein	0.001	0.0035	0.0115
Brugia malayi	AF-10 protein	0.001	0.0038	0.0125
Loa Loa (eye worm)	hypothetical protein	0.003	0.0571	0.1889
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0635	0.2098
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0013	0.0133	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.001	0.0035	0.0115
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	0.4396
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0035	0.0707	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0766	0.287
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.105	0.4142
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.2347	1
Schistosoma mansoni	transient receptor potential channel	0.0069	0.1608	0.6024
Schistosoma mansoni	transient receptor potential channel	0.0045	0.0989	0.3704
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.016	0.0598
Loa Loa (eye worm)	hypothetical protein	0.001	0.0035	0.0115
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.3024	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.1415	0.468
Echinococcus granulosus	lysine specific demethylase 6a	0.001	0.0035	0.013
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	1	1
Echinococcus multilocularis	peregrin	0.003	0.0571	0.2141
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.1501	0.4963
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0013	0.0133	0.0426
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0766	0.287
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0013	0.0133	0.0099
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	0.4396
Echinococcus granulosus	geminin	0.0108	0.2669	1
Schistosoma mansoni	cpg binding protein	0.0019	0.0297	0.1111
Brugia malayi	Bromodomain containing protein	0.003	0.0571	0.1889
Echinococcus granulosus	jumonji domain containing 1A	0.001	0.0035	0.013
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0635	0.2098
Echinococcus multilocularis	short transient receptor potential channel 6	0.0045	0.0989	0.3704
Schistosoma mansoni	transient receptor potential channel 4	0.0069	0.1608	0.6024
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.2347	0.8791
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.2483	0.8211
Loa Loa (eye worm)	RNA binding protein	0.0065	0.1501	0.4963
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0013	0.0133	0.0426
Schistosoma mansoni	cpg binding protein	0.0019	0.0297	0.1111
Brugia malayi	jmjC domain containing protein	0.0097	0.2375	0.7852
Echinococcus granulosus	transient receptor potential gamma protein	0.0069	0.1608	0.6024
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1501	0.5623
Brugia malayi	F/Y-rich N-terminus family protein	0.0015	0.0188	0.062
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0635	0.2377
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0013	0.0133	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0398	0.1316
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0738	0.2765
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	0.4396
Schistosoma mansoni	hypothetical protein	0.0032	0.0635	0.2377
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0635	0.2377
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0571	0.1889
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0882	0.3303
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.001	0.0035	0.013
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.2483	0.8211
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0013	0.0133	0.0441
Giardia lamblia	PHD finger protein 15	0.003	0.0571	0.1979
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0571	0.2141
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0635	0.2377
Plasmodium falciparum	phd finger protein, putative	0.003	0.0571	0.0539
Schistosoma mansoni	hypothetical protein	0.0108	0.2669	1
Brugia malayi	PHD-finger family protein	0.003	0.0571	0.1889
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0635	0.2098
Schistosoma mansoni	ap endonuclease	0.0013	0.0133	0.0499
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.001	0.0038	0.0048
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0013	0.0133	0.0099
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.2347	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0066	0.0218
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0039	0.0818	0.3064
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.1501	0.4963
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0635	0.2377
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0635	0.2377
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0013	0.0133	0.0426
Echinococcus multilocularis	transient receptor potential ion channel A	0.0066	0.1547	0.5795
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0459	0.1518
Echinococcus granulosus	peregrin	0.003	0.0571	0.2141
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0025	0.0459	0.172
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0011	0.0063	0.0235
Schistosoma mansoni	phosphatidylserine receptor	0.001	0.0035	0.013
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0571	0.0539
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.1841	0.6897
Echinococcus multilocularis	JmjC domain containing protein 4	0.001	0.0035	0.013
Echinococcus granulosus	TRP transient receptor potential channel	0.0025	0.0459	0.172
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.2375	0.8896
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1138	0.3762
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.2347	0.8791
Echinococcus granulosus	short transient receptor potential channel 6	0.0045	0.0989	0.3704
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.3024	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0766	0.287
Toxoplasma gondii	exonuclease III APE	0.0013	0.0133	0.1466
Echinococcus multilocularis	lysine specific demethylase 6a	0.001	0.0035	0.013
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.105	0.4142
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0635	0.2377
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0018	0.0269	0.0889
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1501	0.5623
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2483	0.8211
Schistosoma mansoni	ap endonuclease	0.0013	0.0133	0.0499
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.2347	0.8791
Echinococcus granulosus	JmjC domain containing protein 4	0.001	0.0035	0.013
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1501	0.5623
Loa Loa (eye worm)	jmjC domain-containing protein	0.001	0.0035	0.0115
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0571	0.7983
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.2483	0.8211
Brugia malayi	TAR-binding protein	0.0065	0.1501	0.4963
Echinococcus multilocularis	cpg binding protein	0.0019	0.0297	0.1111
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.1106	0.4396
Brugia malayi	jmjC domain containing protein	0.001	0.0035	0.0115
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1501	0.5623
Schistosoma mansoni	hypothetical protein	0.003	0.0571	0.2141
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0011	0.0068	0.0033
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.1501	0.5623
Brugia malayi	jmjC domain containing protein	0.001	0.0035	0.0115
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0882	0.3303
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.2347	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1608	0.5317
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.001	0.0038	0.0014
Echinococcus granulosus	cpg binding protein	0.0019	0.0297	0.1111
Brugia malayi	jmjC domain containing protein	0.001	0.0035	0.0115
Schistosoma mansoni	cpg binding protein	0.0018	0.0269	0.1007

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 uM	Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting	ChEMBL.	21741250
Ki (binding)	= 1.56 fmol	Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting	ChEMBL.	21741250
MIC (functional)	= 1.56 ug ml-1	Antibacterial activity against Escherichia coli ATCC35218 after 24 hrs by MTT assay	ChEMBL.	21741250

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: CHEMBL1807657

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 1031006