TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.291 | Formula: C21H19BrN2O3
H donors: 2 H acceptors: 2 LogP: 4.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)N(C(=O)Nc1ccccc1)Cc1cc(Br)ccc1O
InChi: 1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)
InChiKey: HSQFPAAXIVDORB-UHFFFAOYSA-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 vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	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
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
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
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, 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 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
Onchocerca volvulus		0.0252	0.5763	0.5556
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.088	0.0778
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0856	0.0809
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.8924	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0758	0.0307
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0484	0.0722
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0759	0.1133
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0044	0.0739	0.1033
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.2105	0.3089
Brugia malayi	hypothetical protein	0.0025	0.0274	0.0409
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0584	0.2594
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0032	0.0449	0.0956
Schistosoma mansoni	hypothetical protein	0.0033	0.0484	0.065
Brugia malayi	glutathione reductase	0.0037	0.0572	0.0854
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.1944	1
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0682	0.0464
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.1717	0.137
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.5763	0.8515
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.1717	0.137
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0449	0.0956
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.088	0.2599
Toxoplasma gondii	peptidylprolyl isomerase	0.0032	0.0449	0.587
Mycobacterium tuberculosis	Probable reductase	0.0084	0.1717	0.137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0446	0.0593
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0101	0.2105	1
Loa Loa (eye worm)	glutaminase 2	0.0291	0.67	0.6683
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0101	0.2105	1
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.8924	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0101	0.2105	1
Schistosoma mansoni	chromobox protein	0.0074	0.1468	0.2131
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.088	0.2599
Brugia malayi	Thioredoxin reductase	0.0037	0.0572	0.0854
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0274	0.0224
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0033	0.0468	0.0418
Loa Loa (eye worm)	glutaminase	0.0291	0.67	0.6683
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0759	0.3446
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.088	0.2599
Echinococcus granulosus	chromobox protein 1	0.0074	0.1468	0.69
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0417	0.1782
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.1944	0.1643
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.1468	0.171
Plasmodium falciparum	glutathione reductase	0.0037	0.0572	0.0345
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.8924	1
Onchocerca volvulus	Phospholipase A2 homolog	0.0428	1	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0032	0.0449	0.0956
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.8924	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0101	0.2105	0.172
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0856	0.1278
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0572	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0074	0.1468	0.1424
Onchocerca volvulus	Phospholipase A2 homolog	0.009	0.1852	0.1454
Brugia malayi	Pre-SET motif family protein	0.0222	0.5025	0.7499
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0446	0.192
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.1717	0.137
Schistosoma mansoni	rotamase	0.0033	0.0468	0.0626
Brugia malayi	chromobox protein homolog 3	0.0042	0.0682	0.1018
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0101	0.2105	1
Echinococcus multilocularis	chromobox protein 1	0.0074	0.1468	0.69
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.8924	1
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.088	0.2599
Trypanosoma brucei	trypanothione reductase	0.0037	0.0572	0.1628
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.088	0.0778
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0051	0.0077
Schistosoma mansoni	kinase	0.0051	0.0912	0.1294
Brugia malayi	Phospholipase A2 family protein	0.009	0.1852	0.2764
Trichomonas vaginalis	glutaminase, putative	0.0291	0.67	1
Echinococcus multilocularis	expressed protein	0.0033	0.0468	0.2027
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.1468	0.171
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.5025	0.4999
Plasmodium vivax	SET domain protein, putative	0.0032	0.0446	0.0198
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.2105	1
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0572	0.0345
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0759	0.1064
Echinococcus multilocularis	chromobox protein 1	0.0074	0.1468	0.69
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0446	0.192
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0572	0.0524
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0584	0.2594
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1944	0.1643
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Leishmania major	trypanothione reductase	0.0037	0.0572	0.1628
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0572	0.1628
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0051	0.0077
Schistosoma mansoni	chromobox protein	0.0074	0.1468	0.2131
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0446	0.5753
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.1717	0.137
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0759	0.3446
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.8924	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0101	0.2105	0.3142
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0484	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0446	0.0396
Loa Loa (eye worm)	hypothetical protein	0.009	0.1852	0.181
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0446	0.0593
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0856	0.1278
Giardia lamblia	Kinase, PLK	0.0101	0.2105	0.5
Brugia malayi	Heterochromatin protein 1	0.0074	0.1468	0.2192
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0572	0.0345
Echinococcus granulosus	expressed protein	0.0033	0.0468	0.2027
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0758	0.0585
Schistosoma mansoni	glutaminase	0.0291	0.67	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0856	0.0809
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0759	0.3446
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0759	0.0711
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0759	0.1064
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0572	0.0345
Echinococcus granulosus	chromobox protein 1	0.0074	0.1468	0.69
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0449	0.0956
Entamoeba histolytica	fatty acid elongase, putative	0.005	0.088	0.2599
Brugia malayi	Pre-SET motif family protein	0.0032	0.0446	0.0665
Trichomonas vaginalis	rotamase, putative	0.0033	0.0468	0.0124
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0468	0.0124
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.1717	0.137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0446	0.0593
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.2105	0.2719
Brugia malayi	hypothetical protein	0.0016	0.0063	0.0094
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0033	0.0468	0.0698
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0682	0.0227
Trichomonas vaginalis	rotamase, putative	0.0032	0.0449	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0465	0.0416
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0572	0.0524
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0682	0.0464
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.1944	0.1643
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.8924	0.5
Brugia malayi	glutaminase DH11.1	0.0291	0.67	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.2105	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0759	0.1064
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0101	0.2105	0.2064
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.8924	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0682	0.0634
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0759	0.3446
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0446	0.192
Trypanosoma brucei	polo-like protein kinase	0.0101	0.2105	1
Onchocerca volvulus		0.0044	0.0739	0.0287
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0758	0.0585

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 35.61 fM	Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation	ChEMBL.	21752655
MIC (functional)	= 25 ug ml-1	Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay	ChEMBL.	21752655

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: CHEMBL1808853

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 1026433