TDR Targets

Basic information

Technical information

TDR Targets ID: 985556
Name: 8-methoxy-9-methylbenzo[b][1]benzoxepine-4,10 -diol
MW: 270.28 | Formula: C16H14O4
H donors: 2 H acceptors: 2 LogP: 3.57 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2C=Cc3c(Oc2c(c1C)O)cccc3O
InChi: 1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3
InChiKey: OZKUMALKRPIULU-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

8-methoxy-9-methyl-benzo[b][1]benzoxepine-4,10-diol

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0992	0.1834
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0075	0.2708	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0992	0.0149
Toxoplasma gondii	flavodoxin domain-containing protein	0.0037	0.1095	1
Echinococcus granulosus	smad	0.0017	0.0222	0.0819
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.103	0.1511
Loa Loa (eye worm)	flavodoxin family protein	0.0029	0.0731	0.0521
Schistosoma mansoni	smad	0.0017	0.0222	0.0819
Brugia malayi	flavodoxin family protein	0.0029	0.0731	0.0526
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.103	0.2017
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0992	0.0149
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0047	0.1483	0.5478
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0222	0.0819
Trichomonas vaginalis	sulfite reductase, putative	0.0075	0.2708	1
Loa Loa (eye worm)	inositol-1	0.0036	0.103	0.0827
Onchocerca volvulus		0.0035	0.0992	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0992	0.0792
Treponema pallidum	flavodoxin	0.0029	0.0731	0.5
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0075	0.2708	1
Onchocerca volvulus		0.0035	0.0992	0.5
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0029	0.0731	0.0595
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0075	0.2708	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.103	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0075	0.2708	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0037	0.1095	1
Echinococcus multilocularis	smad	0.0017	0.0222	0.0819
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Echinococcus granulosus	Smad4	0.0017	0.0222	0.0819
Leishmania major	cytochrome P450 reductase, putative	0.0067	0.2344	0.8268
Giardia lamblia	Nitric oxide synthase, inducible	0.0067	0.2344	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0075	0.2708	1
Brugia malayi	MH2 domain containing protein	0.0017	0.0222	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Chlamydia trachomatis	sulfite reductase	0.0047	0.1483	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Echinococcus multilocularis	methionine synthase reductase	0.0047	0.1483	0.5478
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0075	0.2708	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0992	0.3662
Schistosoma mansoni	cytochrome P450 reductase	0.0075	0.2708	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.103	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0992	0.0149
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.103	0.2017
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0992	0.0149
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.103	0.1511
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0047	0.1483	0.129
Trypanosoma cruzi	p450 reductase, putative	0.0075	0.2708	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0222	0.0819
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0992	0.3662
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0992	0.1317
Schistosoma mansoni	inositol monophosphatase	0.0036	0.103	0.3804
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0992	0.3662
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0075	0.2708	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0992	0.3662
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0222	0.0819
Plasmodium vivax	flavodoxin domain containing protein	0.0067	0.2344	0.8268
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0029	0.0731	0.0595
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0992	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0992	0.0149
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0992	0.1834
Brugia malayi	Smad1	0.0017	0.0222	0.0005
Brugia malayi	MH1 domain containing protein	0.0017	0.0222	0.0005
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.103	0.0224
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0992	0.0792
Schistosoma mansoni	diflavin oxidoreductase	0.0037	0.1095	0.4045
Brugia malayi	flavodoxin family protein	0.0075	0.2708	0.2546
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0606	0.0393
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.103	0.2017
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0222	0.0819
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.8993	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.103	0.1511
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0992	0.0149
Brugia malayi	MH1 domain containing protein	0.0017	0.0222	0.0005
Loa Loa (eye worm)	MH2 domain-containing protein	0.0247	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0992	0.1834
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0222	0.0819
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0029	0.0731	0.0595
Plasmodium falciparum	nitric oxide synthase, putative	0.0075	0.2708	1
Brugia malayi	MH2 domain containing protein	0.0017	0.0222	0.0005
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.103	0.2017
Echinococcus multilocularis	Smad4	0.0017	0.0222	0.0819
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0992	0.1317
Brugia malayi	beta-lactamase	0.0035	0.0992	0.0792
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0038	0.112	0.4134
Leishmania major	hypothetical protein, conserved	0.0035	0.0992	0.1834
Brugia malayi	FAD binding domain containing protein	0.0075	0.2708	0.2546
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0075	0.2708	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0067	0.2344	0.8159
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0075	0.2708	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.103	0.8668
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0029	0.0731	0.0595
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0075	0.2708	1
Brugia malayi	Inositol-1	0.0036	0.103	0.0831
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0992	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2708	0.2542
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0029	0.0731	0.0595
Brugia malayi	beta-lactamase family protein	0.0035	0.0992	0.0792
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0075	0.2708	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0247	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0992	0.1317
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0992	0.0149
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0029	0.0731	0.0595
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0222	0.0819
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0992	0.0149
Leishmania major	hypothetical protein, conserved	0.0029	0.0731	0.0595
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0992	0.0787
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0992	0.1317
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0992	0.0787
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0075	0.2708	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0075	0.2708	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0992	0.0787
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0075	0.2708	1
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0222	0.0819
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0992	0.0149
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.103	0.3804
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0992	1
Onchocerca volvulus		0.0035	0.0992	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0731	0.0595
Brugia malayi	FAD binding domain containing protein	0.0047	0.1483	0.1295
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.103	0.3804
Schistosoma mansoni	Smad4	0.0017	0.0222	0.0819
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0222	0.0819
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0075	0.2708	0.2542
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0992	0.1834
Schistosoma mansoni	inositol monophosphatase	0.0036	0.103	0.3804
Brugia malayi	hypothetical protein	0.0026	0.0606	0.0398
Leishmania major	p450 reductase, putative	0.0075	0.2708	1
Giardia lamblia	Hypothetical protein	0.0067	0.2344	0.5
Toxoplasma gondii	ABC1 family protein	0.0035	0.0992	0.7882
Trichomonas vaginalis	esterase, putative	0.0035	0.0992	0.1317
Echinococcus granulosus	methionine synthase reductase	0.0047	0.1483	0.5478
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0992	0.1317

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 2.3 ug ml-1	Growth inhibition of human MCF7 cells	ChEMBL.	16562827
GI50 (functional)	= 3.1 ug ml-1	Growth inhibition of human SF268 cells	ChEMBL.	16562827
GI50 (functional)	= 3.3 ug ml-1	Growth inhibition of human DU145 cells	ChEMBL.	16562827
GI50 (functional)	= 4.2 ug ml-1	Growth inhibition of human NCI-H460 cells	ChEMBL.	16562827
GI50 (functional)	= 4.3 ug ml-1	Growth inhibition of human BXPC3 cells	ChEMBL.	16562827
GI50 (functional)	> 10 ug ml-1	Growth inhibition of human KM20L2 cells	ChEMBL.	16562827
GI50 (functional)	= 15.5 ug ml-1	Growth inhibition of mouse P388 cells	ChEMBL.	16562827

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: CHEMBL482048

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 985556