TDR Targets

Basic information

Technical information

TDR Targets ID: 1411994
Name: N-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl) methyl]-2-methylpropan-1-amine hydrochloride
MW: 392.759 | Formula: C17H27BrClNO2
H donors: 1 H acceptors: 0 LogP: 5.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CNCC(C)C)cc(c1OC1CCCC1)Br.Cl
InChi: 1S/C17H26BrNO2.ClH/c1-12(2)10-19-11-13-8-15(18)17(16(9-13)20-3)21-14-6-4-5-7-14;/h8-9,12,14,19H,4-7,10-11H2,1-3H3;1H
InChiKey: DKSPYBVSAVKEGI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-[[3-bromo-4-(cyclopentoxy)-5-methoxy-phenyl]methyl]-2-methyl-propan-1-amine hydrochloride
N-[[3-bromo-4-(cyclopentoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine hydrochloride
[3-bromo-4-(cyclopentoxy)-5-methoxy-benzyl]-isobutyl-amine hydrochloride
N-[(3-bromo-4-cyclopentyloxy-5-methoxy-phenyl)methyl]-2-methyl-propan-1-amine hydrochloride
MLS000664019
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
SMR000295080

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Brugia malayi	Serine/threonine-protein kinase SULU	0.0185	0.3694	1
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0185	0.3694	1
Echinococcus multilocularis	casein kinase I alpha	0.0079	0.1523	0.1523
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0129	0.0129
Echinococcus granulosus	casein kinase I alpha	0.0079	0.1523	0.1523
Echinococcus multilocularis	casein kinase I delta	0.0079	0.1523	0.1523
Schistosoma mansoni	smad1 5 8 and	0.001	0.0111	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0079	0.1523	0.1523
Loa Loa (eye worm)	Smad1	0.001	0.0111	0.03
Echinococcus granulosus	casein kinase I alpha	0.0079	0.1523	0.1523
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0086	0.0086
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0299	0.0299
Schistosoma mansoni	ap endonuclease	0.0019	0.0292	0.0292
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Echinococcus granulosus	casein kinase i	0.0079	0.1523	0.1523
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0299	0.0299
Schistosoma mansoni	smad	0.001	0.0111	0.0111
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.114	0.3086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0299	0.081
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0079	0.1523	0.4123
Trypanosoma cruzi	casein kinase, putative	0.0079	0.1523	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0299	0.0299
Trypanosoma cruzi	casein kinase, putative	0.0079	0.1523	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0659	0.0659
Brugia malayi	MH1 domain containing protein	0.0005	0.0021	0.0058
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0299	0.081
Plasmodium vivax	casein kinase 1, putative	0.0079	0.1523	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0086	0.0086
Onchocerca volvulus		0.0035	0.0619	0.4062
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0021	0.0058
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0111	0.0111
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0292	0.0292
Trypanosoma cruzi	casein kinase, putative	0.0079	0.1523	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0292	0.1522
Brugia malayi	MH2 domain containing protein	0.001	0.0111	0.03
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0129	0.0351
Trypanosoma cruzi	casein kinase, putative	0.0079	0.1523	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.114	0.3086
Brugia malayi	casein kinase 1, delta	0.0079	0.1523	0.4123
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0299	0.0299
Plasmodium falciparum	casein kinase 1	0.0079	0.1523	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0299	0.081
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0086	0.0086
Echinococcus granulosus	casein kinase I alpha	0.0079	0.1523	0.1523
Echinococcus multilocularis	casein kinase I alpha	0.0079	0.1523	0.1523
Echinococcus multilocularis	smad	0.001	0.0111	0.0111
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0292	0.1522
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0086	0.0086
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0086	0.0086
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.114	0.3086
Echinococcus multilocularis	casein kinase I alpha	0.0079	0.1523	0.1523
Trichomonas vaginalis	CK1 family protein kinase	0.0079	0.1523	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0292	0.5
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0079	0.1523	0.4123
Schistosoma mansoni	cpg binding protein	0.0035	0.0619	0.0619
Brugia malayi	MH1 domain containing protein	0.001	0.0111	0.03
Schistosoma mansoni	hypothetical protein	0.0019	0.0299	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0751	0.2033
Brugia malayi	casein kinase I	0.0079	0.1523	0.4123
Schistosoma mansoni	smad1 5 8 and	0.001	0.0111	0.0111
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0012	0.0012
Echinococcus granulosus	smad	0.001	0.0111	0.0111
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.1252	0.7801
Entamoeba histolytica	casein kinase, putative	0.0079	0.1523	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0292	0.0292
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0185	0.3694	0.3694
Brugia malayi	MH1 domain containing protein	0.001	0.0111	0.03
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0185	0.3694	0.3694
Schistosoma mansoni	hypothetical protein	0.0041	0.0751	0.0751
Brugia malayi	MH2 domain containing protein	0.0144	0.2855	0.7729
Brugia malayi	MH2 domain containing protein	0.001	0.0111	0.03
Schistosoma mansoni	smad1 5 8 and	0.001	0.0111	0.0111
Echinococcus multilocularis	cpg binding protein	0.0037	0.0659	0.0659
Onchocerca volvulus		0.0079	0.1523	1
Echinococcus multilocularis	casein kinase i	0.0079	0.1523	0.1523
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0751	0.2033
Brugia malayi	hypothetical protein	0.0185	0.3694	1
Trichomonas vaginalis	CK1 family protein kinase	0.0079	0.1523	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0129	0.0129
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.114	0.3086
Schistosoma mansoni	serine/threonine protein kinase	0.0185	0.3694	0.3694
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0111	0.0111
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0292	0.079
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0111	0.03
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0299	0.0299
Brugia malayi	Smad1	0.001	0.0111	0.03
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0619	0.1675
Giardia lamblia	Kinase, CK1 Casein kinase	0.0079	0.1523	1
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0079	0.1523	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0292	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0299	0.081
Trypanosoma brucei	casein kinase I, isoform 2	0.0079	0.1523	1
Onchocerca volvulus		0.0078	0.1495	0.9812
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0299	0.0299
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0111	0.0111
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0111	0.03
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	0.0079	0.1523	0.4123
Echinococcus multilocularis	Smad4	0.001	0.0111	0.0111
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0292	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0292	0.5
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0078	0.1495	0.9768
Schistosoma mansoni	Smad4	0.001	0.0111	0.0111
Entamoeba histolytica	casein kinase 1, putative	0.0079	0.1523	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0299	0.0299
Schistosoma mansoni	hypothetical protein	0.0019	0.0299	0.0299
Schistosoma mansoni	protein kinase	0.0079	0.1523	0.1523
Toxoplasma gondii	casein kinase I	0.0079	0.1523	1
Trypanosoma cruzi	casein kinase, putative	0.0079	0.1523	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2855	0.7729
Schistosoma mansoni	hypothetical protein	0.0019	0.0299	0.0299
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0292	0.079
Leishmania major	casein kinase, putative	0.0079	0.1523	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0659	0.0659
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0127	0.0343
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0619	0.1675
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0111	0.0111
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2855	0.7729
Schistosoma mansoni	ap endonuclease	0.0019	0.0292	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0021	0.0058
Trichomonas vaginalis	CK1 family protein kinase	0.0079	0.1523	1
Echinococcus granulosus	Smad4	0.001	0.0111	0.0111
Echinococcus multilocularis	casein kinase I delta	0.0079	0.1523	0.1523
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0111	0.0111
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1413	0.1413
Echinococcus granulosus	casein kinase I delta	0.0079	0.1523	0.1523
Echinococcus granulosus	casein kinase I delta	0.0079	0.1523	0.1523
Echinococcus granulosus	cpg binding protein	0.0037	0.0659	0.0659
Brugia malayi	MH1 domain containing protein	0.0005	0.0021	0.0058

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2239 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 2.5119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	22.3872 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1550199

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 1411994