TDR Targets

Basic information

Technical information

TDR Targets ID: 1440998
Name: 4-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl ]-2-methoxyphenol hydrochloride
MW: 337.798 | Formula: C17H20ClNO4
H donors: 2 H acceptors: 1 LogP: 3.48 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CNCCc2ccc3c(c2)OCO3)ccc1O.Cl
InChi: 1S/C17H19NO4.ClH/c1-20-16-9-13(2-4-14(16)19)10-18-7-6-12-3-5-15-17(8-12)22-11-21-15;/h2-5,8-9,18-19H,6-7,10-11H2,1H3;1H
InChiKey: VZXVFELAYZQZCO-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-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-methoxy-phenol hydrochloride
4-[(2-Benzo[1,3]dioxol-5-yl-ethylamino)-methyl]-2-methoxy-phenol
MLS001208408
SMR000524637

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	dnaJ subfamily B	0.0408	0.2194	0.2194
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.008	0	0.5
Plasmodium falciparum	subtilisin-like protease 3	0.008	0	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0408	0.2194	0.2874
Echinococcus multilocularis	epidermal growth factor receptor	0.0259	0.1197	0.1568
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0129	0.033	0.033
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0512	0.2887	0.3783
Onchocerca volvulus		0.0097	0.0116	1
Toxoplasma gondii	subtilisin SUB6	0.008	0	0.5
Echinococcus multilocularis	Furin 1	0.049	0.2742	0.3592
Schistosoma mansoni	tyrosine kinase	0.0259	0.1197	0.1197
Toxoplasma gondii	subtilisin SUB1	0.008	0	0.5
Brugia malayi	Trypsin family protein	0.0097	0.0116	0.0116
Toxoplasma gondii	subtilisin SUB2	0.008	0	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Loa Loa (eye worm)	glutaminase	0.033	0.1674	0.1674
Toxoplasma gondii	subtilisin SUB10	0.008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0361	0.1879	0.3678
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Plasmodium falciparum	subtilisin-like protease 2	0.008	0	0.5
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.041	0.2209	0.4323
Schistosoma mansoni	glutaminase	0.033	0.1674	0.1674
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0172	0.062	0.3702
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Toxoplasma gondii	subtilisin SUB4	0.008	0	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Toxoplasma gondii	subtilisin SUB12	0.008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.049	0.2742	0.2742
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0172	0.062	1
Toxoplasma gondii	subtilisin SUB11	0.008	0	0.5
Trypanosoma brucei	subtilisin peptidase	0.008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Echinococcus granulosus	tm gpcr rhodopsin	0.0512	0.2887	0.2887
Echinococcus granulosus	neuroendocrine convertase 2	0.1221	0.7633	0.7633
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Toxoplasma gondii	subtilisin SUB7	0.008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0116	0.0116
Echinococcus granulosus	furin	0.1575	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Echinococcus granulosus	Furin 1	0.049	0.2742	0.2742
Leishmania major	subtilisin-like serine peptidase	0.008	0	0.5
Onchocerca volvulus		0.0088	0.0059	0.5035
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Toxoplasma gondii	subtilisin SUB8	0.008	0	0.5
Trypanosoma cruzi	subtilisin peptidase	0.008	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0097	0.0116	0.0116
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.008	0	0.5
Toxoplasma gondii	subtilisin SUB9	0.008	0	0.5
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.008	0	0.5
Plasmodium vivax	subtilisin-like protease 1	0.008	0	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.0835	0.0835
Schistosoma mansoni	furin-1 (S08 family)	0.0811	0.4891	0.4891
Brugia malayi	Furin-like cysteine rich region family protein	0.0259	0.1197	0.1197
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0781	0.4688	0.4688
Echinococcus multilocularis	geminin	0.0205	0.0835	0.1094
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Loa Loa (eye worm)	proprotein convertase 2	0.049	0.2742	0.2742
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.008	0	0.5
Brugia malayi	glutaminase DH11.1	0.033	0.1674	0.1674
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0129	0.033	0.0646
Plasmodium falciparum	subtilisin-like protease 1	0.008	0	0.5
Schistosoma mansoni	hypothetical protein	0.0361	0.1879	0.1879
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0172	0.062	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0097	0.0116	0.0116
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0844	0.5109	0.6694
Schistosoma mansoni	hypothetical protein	0.0205	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.1575	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0.1827	0.5
Trichomonas vaginalis	glutaminase, putative	0.033	0.1674	0.3277
Brugia malayi	proprotein convertase 2	0.1221	0.7633	0.7633
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Echinococcus granulosus	geminin	0.0205	0.0835	0.0835
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Plasmodium vivax	subtilisin-like protease 2, putative	0.008	0	0.5
Trichomonas vaginalis	hypothetical protein	0.0361	0.1879	0.3678
Echinococcus multilocularis		0.1215	0.7588	0.9941
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Mycobacterium ulcerans	glutaminase	0.033	0.1674	1
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Brugia malayi	celfurPC protein	0.1215	0.7588	0.7588
Toxoplasma gondii	subtilisin SUB5	0.008	0	0.5
Brugia malayi	neuroendocrine convertase 1 precursor	0.1533	0.9718	0.9718
Echinococcus granulosus	epidermal growth factor receptor	0.0259	0.1197	0.1197
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.041	0.2209	0.4323
Loa Loa (eye worm)	hypothetical protein	0.0361	0.1882	0.1882
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0844	0.5109	1
Giardia lamblia	High cysteine membrane protein Group 2	0.0403	0.2164	0.883
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.1827	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Echinococcus multilocularis	neuroendocrine convertase 2	0.1221	0.7633	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.1575	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.1827	0.3576
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.049	0.2742	0.5366
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1879	0.3678
Plasmodium vivax	subtilisin-like serine protease, putative	0.008	0	0.5
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0844	0.5109	0.5109
Loa Loa (eye worm)	glutaminase 2	0.033	0.1674	0.1674
Loa Loa (eye worm)	endoprotease bli-4	0.1575	1	1
Giardia lamblia	Furin precursor putative serine protease	0.041	0.2209	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0259	0.1197	0.1197
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0844	0.5109	1
Schistosoma mansoni	hypothetical protein	0.0408	0.2194	0.2194
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.1827	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.6109 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	16.5113 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1602131

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 1440998