TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.392 | Formula: C26H25BrN2O4
H donors: 1 H acceptors: 2 LogP: 4.21 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)[C@H]1CN(C(=O)[C@@H]1CC(=O)Nc1ccc(cc1)Br)c1ccc(cc1)OC
InChi: 1S/C26H25BrN2O4/c1-32-21-11-3-17(4-12-21)24-16-29(20-9-13-22(33-2)14-10-20)26(31)23(24)15-25(30)28-19-7-5-18(27)6-8-19/h3-14,23-24H,15-16H2,1-2H3,(H,28,30)/t23-,24-/m1/s1
InChiKey: UHLZFXSHPJDGGK-DNQXCXABSA-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	NADH-dependent fumarate reductase-like protein	0.0086	0.0698	0.0646
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0752	0.8409	1
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0086	0.0698	0.083
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Onchocerca volvulus		0.0086	0.0698	0.257
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0087	0.0104
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Mycobacterium ulcerans	flavodoxin oxidoreductase	0.0086	0.0698	0.0646
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0752	0.8409	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0288	0.3037	0.3033
Trypanosoma brucei	nitrate reductase, putative	0.0086	0.0698	0.0646
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0086	0.0698	0.0698
Loa Loa (eye worm)	beta-lactamase	0.004	0.0166	0.0094
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0752	0.8409	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0034	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0374	0.4032	0.474
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0405	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0752	0.8409	1
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0514	0.5656	0.6692
Giardia lamblia	Hypothetical protein	0.0667	0.742	1
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0166	0.0197
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0288	0.3037	0.3483
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0074	0.0087
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0086	0.0698	0.0646
Loa Loa (eye worm)	flavodoxin family protein	0.0288	0.3037	0.3544
Leishmania major	nitrate reductase, putative	0.0086	0.0698	0.0646
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0752	0.8409	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0379	0.4092	0.4866
Mycobacterium ulcerans	oxidoreductase	0.0086	0.0698	0.0646
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0752	0.8409	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0752	0.8409	1
Brugia malayi	Pre-SET motif family protein	0.0033	0.0087	0.0104
Leishmania major	oxidoreductase-like protein	0.0086	0.0698	0.0646
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Entamoeba histolytica	type A flavoprotein, putative	0.0288	0.3037	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0166	0.0094
Plasmodium vivax	ferredoxin--NADP reductase, putative	0.0086	0.0698	0.0733
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Entamoeba histolytica	type A flavoprotein, putative	0.0288	0.3037	0.5
Trypanosoma cruzi	nitrate reductase, putative	0.0086	0.0698	0.0646
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0752	0.8409	1
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0086	0.0698	0.083
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0086	0.0698	0.0698
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0752	0.8409	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Echinococcus multilocularis	voltage gated potassium channel	0.0034	0.01	0.01
Echinococcus granulosus	methionine synthase reductase	0.0464	0.5081	0.6042
Echinococcus granulosus	cytochrome b5 reductase 4	0.0086	0.0698	0.083
Onchocerca volvulus		0.004	0.0166	0.061
Schistosoma mansoni	voltage-gated potassium channel	0.0034	0.01	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0185	0.0117
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0109	0.097	0.0976
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0166	0.0094
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0086	0.0698	0.0646
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0288	0.3037	0.3483
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0464	0.5081	0.6001
Mycobacterium tuberculosis	Probable monooxygenase	0.0086	0.0698	0.2161
Entamoeba histolytica	type A flavoprotein, putative	0.0288	0.3037	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0752	0.8409	1
Leishmania major	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0288	0.3037	0.3033
Trypanosoma cruzi	reductase, putative	0.0086	0.0698	0.0646
Brugia malayi	beta-lactamase	0.004	0.0166	0.0197
Brugia malayi	flavodoxin family protein	0.0752	0.8409	1
Toxoplasma gondii	ABC1 family protein	0.004	0.0166	0.0198
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0086	0.0698	0.0646
Leishmania major	p450 reductase, putative	0.0752	0.8409	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0752	0.8409	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0228	0.235	0.2719
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0087	0.0104
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Brugia malayi	Pre-SET motif family protein	0.0228	0.235	0.2795
Echinococcus granulosus	cytochrome b5 reductase 4	0.0086	0.0698	0.083
Chlamydia trachomatis	sulfite reductase	0.0464	0.5081	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0087	0.0104
Entamoeba histolytica	type A flavoprotein, putative	0.0288	0.3037	0.5
Trichomonas vaginalis	set domain proteins, putative	0.026	0.2715	0.3093
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0109	0.097	0.0976
Trypanosoma cruzi	oxidoreductase-protein, putative	0.0086	0.0698	0.0646
Mycobacterium tuberculosis	Probable oxidoreductase	0.0086	0.0698	0.2161
Mycobacterium tuberculosis	Possible oxygenase	0.0086	0.0698	0.2161
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0405	0.0481
Plasmodium falciparum	nitric oxide synthase, putative	0.0752	0.8409	1
Onchocerca volvulus		0.004	0.0166	0.061
Loa Loa (eye worm)	hypothetical protein	0.0034	0.01	0.0015
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0288	0.3037	0.3483
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0117	0.1059	0.1259
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0087	0.0087
Giardia lamblia	Nitric oxide synthase, inducible	0.0667	0.742	1
Brugia malayi	diaphorase	0.0086	0.0698	0.083
Treponema pallidum	flavodoxin	0.0288	0.3037	1
Plasmodium vivax	flavodoxin domain containing protein	0.0667	0.742	0.8811
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0166	0.0197
Schistosoma mansoni	voltage-gated potassium channel	0.0127	0.1183	0.1406
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0514	0.5656	0.6692
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0374	0.4032	0.4794
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0752	0.8409	1
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0086	0.0698	0.2161
Mycobacterium ulcerans	electron transfer protein FdxB	0.0086	0.0698	0.0646
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0288	0.3037	0.3483
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0087	0.0104
Toxoplasma gondii	NADH-cytochrome b5 reductase 1, putative	0.0086	0.0698	0.155
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0166	0.5
Echinococcus multilocularis	methionine synthase reductase	0.0464	0.5081	0.5081
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0752	0.8409	1
Leishmania major	reductase, putative	0.0086	0.0698	0.0646
Schistosoma mansoni	cytochrome P450 reductase	0.0752	0.8409	1
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0101	0.088	0.0953
Brugia malayi	beta-lactamase family protein	0.004	0.0166	0.0197
Entamoeba histolytica	type A flavoprotein, putative	0.0288	0.3037	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0166	0.0197
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0086	0.0698	0.0733
Toxoplasma gondii	flavodoxin domain-containing protein	0.0373	0.4026	1
Loa Loa (eye worm)	hypothetical protein	0.0374	0.4032	0.474
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0086	0.0698	0.0646
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0166	0.0197
Schistosoma mansoni	voltage-gated potassium channel	0.0034	0.01	0.0119
Mycobacterium ulcerans	monooxygenase	0.0086	0.0698	0.0646
Toxoplasma gondii	flavodoxin domain-containing protein	0.0373	0.4026	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Mycobacterium ulcerans	flavodoxin reductase Hmp	0.0086	0.0698	0.0646
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Schistosoma mansoni	cytochrome B5	0.0086	0.0698	0.083
Loa Loa (eye worm)	diaphorase	0.0086	0.0698	0.0733
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0166	0.0166
Trypanosoma cruzi	p450 reductase, putative	0.0752	0.8409	1
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0752	0.8409	0.8409
Toxoplasma gondii	ferredoxin NADP+ oxidoreductase FNR	0.0086	0.0698	0.155
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0288	0.3037	0.3483
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Trypanosoma brucei	oxidoreductase-protein, putative	0.0086	0.0698	0.0646
Leishmania major	cytochrome P450 reductase, putative	0.0667	0.742	0.88
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0034	0.01	0.0119
Trypanosoma cruzi	p450 reductase, putative	0.0086	0.0698	0.0646
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0288	0.3037	0.3483
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Leishmania major	hypothetical protein, conserved	0.0288	0.3037	0.3483
Leishmania major	cytochrome-b5 reductase, putative	0.0086	0.0698	0.0646
Plasmodium vivax	hypothetical protein, conserved	0.0288	0.3037	0.3544
Leishmania major	cytochrome-b5 reductase, putative	0.0086	0.0698	0.0646
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0374	0.4032	0.4794
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0086	0.0698	0.2161
Onchocerca volvulus		0.026	0.2715	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0185	0.0219
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0086	0.0698	0.0646
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0667	0.742	0.88
Trypanosoma brucei	NADH-cytochrome b5 reductase-like protein	0.0086	0.0698	0.0646
Mycobacterium ulcerans	oxygenase	0.0086	0.0698	0.0646
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0288	0.3037	0.3483
Schistosoma mansoni	diflavin oxidoreductase	0.0373	0.4026	0.4787
Brugia malayi	beta-lactamase family protein	0.004	0.0166	0.0197
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0252	0.2628	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0405	0.0381
Trichomonas vaginalis	sulfite reductase, putative	0.0752	0.8409	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0087	0.0087
Brugia malayi	FAD binding domain containing protein	0.0464	0.5081	0.6042
Mycobacterium leprae	Probable lipase LipE	0.004	0.0166	0.5
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0086	0.0698	0.083
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0086	0.0698	0.0646
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0288	0.3037	0.3483
Brugia malayi	flavodoxin family protein	0.0288	0.3037	0.3611
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0086	0.0698	0.0646
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0034	0.01	0.0119
Schistosoma mansoni	voltage-gated potassium channel	0.0127	0.1183	0.1406
Schistosoma mansoni	amine GPCR	0.0416	0.4519	0.5374
Plasmodium vivax	oxidoreductase NAD-binding domain containing protein	0.0086	0.0698	0.0733
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0752	0.8409	0.8409
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0464	0.5081	0.6042
Loa Loa (eye worm)	hypothetical protein	0.004	0.0166	0.0094
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0117	0.1059	0.1167
Onchocerca volvulus		0.004	0.0166	0.061
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0117	0.1059	0.1259
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0117	0.1059	0.1059
Brugia malayi	FAD binding domain containing protein	0.0752	0.8409	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0185	0.0219
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0087	0.0104
Loa Loa (eye worm)	hypothetical protein	0.006	0.0405	0.0381
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0752	0.8409	1
Echinococcus granulosus	voltage gated potassium channel	0.0034	0.01	0.0119
Onchocerca volvulus		0.0033	0.0087	0.0322

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1895265

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1585844