TDR Targets

Basic information

Technical information

TDR Targets ID: 1589219
Name: ethyl 4-[[7-methyl-8-(3,4,5-trimethoxyphenyl) -7,8-dihydro-6H-pyrano[6,5-f][1,3]benzodioxol -6-yl]amino]benzoate
MW: 521.558 | Formula: C29H31NO8
H donors: 1 H acceptors: 1 LogP: 5.96 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)c1ccc(cc1)NC1Oc2cc3OCOc3cc2C(C1C)c1cc(OC)c(c(c1)OC)OC
InChi: 1S/C29H31NO8/c1-6-35-29(31)17-7-9-19(10-8-17)30-28-16(2)26(18-11-24(32-3)27(34-5)25(12-18)33-4)20-13-22-23(37-15-36-22)14-21(20)38-28/h7-14,16,26,28,30H,6,15H2,1-5H3
InChiKey: HCTURDIOIWGOOY-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

4-[[7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-pyrano[6,5-f][1,3]benzodioxol-6-yl]amino]benzoic acid ethyl ester
NSC675368
NCI60_026668

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	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0414	0.4151	0.4132
Trypanosoma cruzi	DNA polymerase eta, putative	0.0052	0.034	0.031
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0234	0.0382
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0234	0.0382
Brugia malayi	beta-lactamase	0.0042	0.0234	0.5468
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0084	0.0125
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0402	1
Echinococcus granulosus	dna polymerase eta	0.0052	0.034	0.031
Schistosoma mansoni	6-phosphofructokinase	0.0971	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0012	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.0234	0.5468
Toxoplasma gondii	ABC1 family protein	0.0042	0.0234	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0084	0.0326
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0084	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0414	0.4151	0.4132
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0573	0.5818	1
Onchocerca volvulus		0.0971	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0234	0.0382
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0971	1	1
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0234	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0971	1	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0031	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Onchocerca volvulus		0.0042	0.0234	0.015
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0073
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0352	0.0322
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0234	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0084	0.0054
Leishmania major	DNA polymerase eta, putative	0.0036	0.0179	0.0148
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0234	0.0222
Leishmania major	DNA polymerase eta, putative	0.0052	0.034	0.031
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.021	0.4837
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0234	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0031	0.012
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0234	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0234	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0234	0.5468
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0234	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0971	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0234	0.0203
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0402	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0234	0.0903
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0012	0.0045
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0573	0.5818	1
Trichomonas vaginalis	esterase, putative	0.0042	0.0234	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0352	0.0322
Onchocerca volvulus		0.0042	0.0234	0.015
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0971	1	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0234	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0073
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0031	0.0033
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0414	0.4151	0.4132
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0084	0.0054
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0234	0.0203
Echinococcus multilocularis	dna polymerase eta	0.0052	0.034	0.031
Schistosoma mansoni	hypothetical protein	0.0039	0.021	0.018
Brugia malayi	ImpB/MucB/SamB family protein	0.0052	0.034	0.8338
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0084	0.0092
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0084	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0052	0.034	0.0329
Giardia lamblia	Hypothetical protein	0.0573	0.5818	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0352	0.8655
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0084	0.0326
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0234	0.0203
Trypanosoma brucei	DNA polymerase eta, putative	0.0052	0.034	0.031
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0084	0.0092
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0084	0.1443
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0012	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.0234	0.0203
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0414	0.4151	0.4132
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0234	0.0203
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0352	0.0322
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0352	0.0341
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0234	0.0903
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0234	0.0203
Mycobacterium ulcerans	hypothetical protein	0.0573	0.5818	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0402	0.039
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0954	0.9828	0.9827
Loa Loa (eye worm)	hypothetical protein	0.0954	0.9828	0.9828
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0084	0.0073
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0031	0.0033
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0084	0.1443
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0234	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0954	0.9828	0.9827
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0234	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0556	0.5646	0.5641
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0954	0.9828	0.9827
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0234	0.0903
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0084	0.0054
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0234	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0084	0.1443
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.0179	0.0148
Giardia lamblia	Hypothetical protein	0.0573	0.5818	1
Onchocerca volvulus		0.0042	0.0234	0.015
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0234	0.0903
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0402	0.039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0352	0.0322
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0352	0.0322
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0352	0.0322
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0234	0.0903
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0954	0.9828	0.9827
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0084	0.0125
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0971	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.021	0.0199
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0234	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.0234	0.0382
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0084	0.0125
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0234	0.0903
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0084	0.0125
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.2588	1
Schistosoma mansoni	DNA polymerase eta	0.0052	0.034	0.031
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0234	0.0222
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0971	1	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0234	0.0903
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0234	0.0382
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0234	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0234	0.0222
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0084	0.0125
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0234	0.0203
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0352	0.0322
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0084	0.0125
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0084	0.0092
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0031	0.012
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0234	0.5468

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.73	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.68	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.665	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.567	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.532	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.455	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.319	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.158	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.114	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.028	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.869	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1983043

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 1589219