TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.192 | Formula: C17H13BrFNO3
H donors: 1 H acceptors: 2 LogP: 2.5 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: OC1=C2C(=NC3=C([C@H]2c2ccc(c(c2)Br)F)C(=O)CCC3)CO1
InChi: 1S/C17H13BrFNO3/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)21)20-12-7-23-17(22)16(12)14/h4-6,14,22H,1-3,7H2/t14-/m1/s1
InChiKey: MGSSQWVHWPSCTJ-CQSZACIVSA-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
Homo sapiens	potassium inwardly-rectifying channel, subfamily J, member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.002	0.0198	0.034
Mycobacterium leprae	3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I)	0.0046	0.0578	1
Echinococcus granulosus	cytochrome P450 2K1	0.0007	0.0005	0.0008
Echinococcus granulosus	RUN	0.002	0.0198	0.034
Entamoeba histolytica	fatty acid elongase, putative	0.0088	0.1208	1
Mycobacterium ulcerans	fatty acid synthase Fas	0.0024	0.0261	0.0257
Schistosoma mansoni	cpg binding protein	0.003	0.0338	0.0578
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0024	0.0261	0.4474
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.0463	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0031	0.0074
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0038	0.0463	0.0793
Schistosoma mansoni	lipoxygenase	0.0085	0.116	0.1985
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0038	0.0463	0.1318
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.007	0.0943	1
Toxoplasma gondii	type I fatty acid synthase, putative	0.0024	0.0261	0.1813
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0463	0.4885
Toxoplasma gondii	hypothetical protein	0.0102	0.1419	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0198	0.034
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0677	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0198	0.034
Schistosoma mansoni	lipoxygenase	0.0121	0.1704	0.2916
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0463	0.1318
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0139	0.1431
Schistosoma mansoni	hypothetical protein	0.0399	0.5842	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0024	0.0261	0.0257
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0024	0.0261	0.0257
Brugia malayi	hypothetical protein	0.002	0.0198	0.0557
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0024	0.0261	0.0257
Schistosoma mansoni	loxhd1	0.002	0.0198	0.034
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0782	0.1338
Entamoeba histolytica	fatty acid elongase, putative	0.0088	0.1208	1
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.007	0.0943	0.2699
Schistosoma mansoni	cpg binding protein	0.003	0.0338	0.0578
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0024	0.0261	0.0257
Schistosoma mansoni	rab6-interacting	0.002	0.0198	0.034
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0025	0.006
Toxoplasma gondii	type I fatty acid synthase, putative	0.0024	0.0261	0.1813
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0024	0.0261	0.0257
Loa Loa (eye worm)	hypothetical protein	0.002	0.0198	0.0557
Echinococcus granulosus	ubiquitin specific protease 41	0.0038	0.0463	0.0793
Echinococcus multilocularis	RUN	0.002	0.0198	0.034
Mycobacterium leprae	Polyketide synthase Pks13	0.0024	0.0261	0.4474
Leishmania major	beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative	0.007	0.0943	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0025	0.0044
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.0261	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0463	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0024	0.0261	0.0257
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0024	0.0261	0.4474
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0024	0.0261	0.0257
Brugia malayi	follicle stimulating hormone receptor	0.024	0.348	1
Brugia malayi	hypothetical protein	0.002	0.0198	0.0557
Loa Loa (eye worm)	CYP4Cod1	0.0016	0.0139	0.0386
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0024	0.0261	0.0738
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0139	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0261	0.0738
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0024	0.0261	0.0257
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0024	0.0261	0.0738
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0024	0.0261	0.4474
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0024	0.0261	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1419	0.4068
Leishmania major	cytochrome p450-like protein	0.0016	0.0139	0.1431
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.0261	0.0257
Echinococcus multilocularis	3 oxoacyl (acyl carrier protein) synthase	0.007	0.0943	0.1614
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0024	0.0261	0.0257
Schistosoma mansoni	rab6-interacting	0.002	0.0198	0.034
Entamoeba histolytica	fatty acid elongase, putative	0.0088	0.1208	1
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0024	0.0261	0.0257
Onchocerca volvulus	Fatty acid synthase homolog	0.0024	0.0261	0.5438
Schistosoma mansoni	cpg binding protein	0.0028	0.0314	0.0537
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0198	0.034
Loa Loa (eye worm)	hypothetical protein	0.002	0.0198	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1419	0.4068
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0038	0.0463	0.5
Brugia malayi	Doublecortin family protein	0.002	0.0198	0.0557
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0038	0.0463	0.0793
Mycobacterium ulcerans	polyketide synthase	0.0024	0.0261	0.0257
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0687	0.4827
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0102	0.1419	0.4068
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.007	0.0943	0.0938
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0463	0.4885
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0016	0.0139	0.0134
Echinococcus granulosus	cpg binding protein	0.003	0.0338	0.0578
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0024	0.0261	0.0257
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0024	0.0261	0.4474
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0121	0.1704	0.2916
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0198	0.034
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0024	0.0261	0.0257
Echinococcus granulosus	dnaJ subfamily B	0.0399	0.5842	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0338	0.0578
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0677	1	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0677	1	1
Echinococcus multilocularis	ubiquitin specific protease 41	0.0038	0.0463	0.0793
Loa Loa (eye worm)	cytochrome P450 family protein	0.0016	0.0139	0.0386
Onchocerca volvulus		0.0024	0.0261	0.5438
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0677	1	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0314	0.0889
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0024	0.0261	0.0257
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0024	0.0261	0.0257
Mycobacterium ulcerans	polyketide synthase	0.0024	0.0261	0.0257
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0024	0.0261	0.0257
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0198	0.0557
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I)	0.0046	0.0578	0.0573
Loa Loa (eye worm)	beta-ketoacyl synthase domain-containing protein	0.007	0.0943	0.2699
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0139	0.0386
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0024	0.0261	0.1813
Brugia malayi	Cytochrome P450 family protein	0.0016	0.0139	0.0386
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.0261	0.0257
Trypanosoma cruzi	cytochrome P450, putative	0.0016	0.0139	0.1431
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0677	1	1
Mycobacterium ulcerans	3-oxoacyl-(acyl carrier protein) synthase II	0.007	0.0943	0.0938
Trypanosoma brucei	cytochrome P450, putative	0.0016	0.0139	0.1431
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.0261	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0261	0.0738
Toxoplasma gondii	3-oxoacyl-acyl-carrier protein synthase I/II, putative	0.007	0.0943	0.6634
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0038	0.0463	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0121	0.1704	0.2916
Entamoeba histolytica	fatty acid elongase, putative	0.0088	0.1208	1
Mycobacterium leprae	3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I)	0.0046	0.0578	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0024	0.0261	0.0257
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.007	0.0943	0.0759
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.007	0.0943	1
Echinococcus granulosus	3 oxoacyl acyl carrier protein synthase	0.007	0.0943	0.1614
Echinococcus multilocularis	dnaJ subfamily B	0.0399	0.5842	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1419	0.4068
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0024	0.0261	0.0257
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0463	0.4885
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0463	0.0793
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.024	0.348	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0024	0.0261	0.4474
Schistosoma mansoni	hypothetical protein	0.0007	0.0005	0.0008
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0024	0.0261	0.0257
Echinococcus multilocularis		0.0007	0.0005	0.0008
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0024	0.0261	0.1813
Mycobacterium leprae	PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE)	0.0024	0.0261	0.4474
Entamoeba histolytica	fatty acid elongase, putative	0.0088	0.1208	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0198	0.034
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0025	0.0044
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0198	0.034
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I)	0.0046	0.0578	0.0573
Schistosoma mansoni	3-oxoacyl-[ACP] synthase	0.007	0.0943	0.1614
Mycobacterium ulcerans	polyketide synthase Pks9	0.0024	0.0261	0.0257
Mycobacterium ulcerans	polyketide synthase Pks13	0.0024	0.0261	0.0257
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.007	0.0943	0.0759
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0024	0.0261	0.4474
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0463	0.0793
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0024	0.0261	0.4474
Mycobacterium ulcerans	polyketide synthase MbtC	0.0024	0.0261	0.0257
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0677	1	1
Onchocerca volvulus		0.0028	0.0314	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0314	0.0889
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.007	0.0943	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0038	0.0463	0.4885
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0463	0.0793
Schistosoma mansoni	cytochrome P450	0.0007	0.0005	0.0008
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0677	1	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0463	0.0793
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.0261	0.0257
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0024	0.0055
Schistosoma mansoni	polycystin 1-related	0.002	0.0198	0.034

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -7.49	Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landrace pig detrusor strips (SLPD)	ChEMBL.	15163197
EC50 (functional)	= -6.4	Evaluated for K-ATP activity in terms of membrane potential change, through guinea pig bladder assay	ChEMBL.	15163197
EC50 (functional)	= -5.96	Evaluated for K-ATP activity as stable twitch response through field-stimulated landrace pig detrusor assay (FSLPD)	ChEMBL.	15163197
Log EC50 (functional)	= 5.61	In vitro reduction in blood pressure relative to maximum achieved with the K-ATP standard P1075 in spontaneously hypertensive rat	ChEMBL.	15163197
Log EC50 (functional)	= 5.96	Evaluated for K-ATP activity as stable twitch response through field-stimulated landrace pig detrusor assay (FSLPD)	ChEMBL.	15163197
Log EC50 (functional)	= 6.4	Evaluated for K-ATP activity in terms of membrane potential change, through guinea pig bladder assay	ChEMBL.	15163197
Log EC50 (functional)	= 7.49	Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landrace pig detrusor strips (SLPD)	ChEMBL.	15163197
Selectivity (functional)	= 34	Selectivity expressed as the ratio of pEC50 (SLPD) and pEC50 (FSLPD)	ChEMBL.	15163197

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

No external resources registered for this compound

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 180724