TDR Targets

Basic information

Technical information

TDR Targets ID: 1540720
Name: 3,5-dimethoxy-N-(9-propyl-9-azabicyclo[3.3.1] nonan-7-yl)benzamide
MW: 346.464 | Formula: C20H30N2O3
H donors: 1 H acceptors: 1 LogP: 3.61 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCN1C2CCCC1CC(C2)NC(=O)c1cc(OC)cc(c1)OC
InChi: 1S/C20H30N2O3/c1-4-8-22-16-6-5-7-17(22)12-15(11-16)21-20(23)14-9-18(24-2)13-19(10-14)25-3/h9-10,13,15-17H,4-8,11-12H2,1-3H3,(H,21,23)
InChiKey: PLVQIRVASUBKLI-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

ASN 06222575
3,5-Dimethoxy-N-(9-propyl-9-aza-bicyclo[3.3.1]non-3-yl)-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0022	0.0099	0.0099
Brugia malayi	hypothetical protein	0.0022	0.0099	0.0099
Schistosoma mansoni	voltage-gated potassium channel	0.0026	0.0175	0.0208
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0026	0.0175	0.0175
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0088	0.884
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0026	0.0175	0.0208
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0088	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0017	0	0.5
Schistosoma mansoni	lipoxygenase	0.0062	0.0911	0.1079
Echinococcus multilocularis	hyperpolarization activated cyclic	0.043	0.8445	1
Schistosoma mansoni	voltage-gated potassium channel	0.0026	0.0175	0.0208
Brugia malayi	MH2 domain containing protein	0.0144	0.2598	0.2598
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0088	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2598	0.2598
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0088	0.0104
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.043	0.8445	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0026	0.0175	0.0208
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0026	0.0175	0.0208
Schistosoma mansoni	ap endonuclease	0.0021	0.0088	0.0104
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0026	0.0175	0.0533
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0088	1
Schistosoma mansoni	polycystin 1-related	0.0022	0.0099	0.0118
Schistosoma mansoni	lozenge	0.0063	0.0947	0.1121
Schistosoma mansoni	voltage-gated potassium channel	0.0026	0.0175	0.0208
Schistosoma mansoni	rab6-interacting	0.0022	0.0099	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0506	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0062	0.0911	0.1079
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0088	0.0267
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0026	0.0175	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0175	0.0175
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0088	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.0099	0.0118
Schistosoma mansoni	lipoxygenase	0.0022	0.0099	0.0118
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0026	0.0175	0.0175
Brugia malayi	Doublecortin family protein	0.0022	0.0099	0.0099
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0088	0.0267
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0088	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0026	0.0175	0.0208
Echinococcus multilocularis	hyperpolarization activated cyclic	0.043	0.8445	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0026	0.0175	0.0208
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0026	0.0175	0.0208
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0169	0.3115	0.3688
Schistosoma mansoni	voltage-gated potassium channel	0.0026	0.0175	0.0208
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.043	0.8445	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0178	0.329	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.0099	0.0118
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.043	0.8445	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.0099	0.0118
Echinococcus granulosus	hyperpolarization activated cyclic	0.043	0.8445	1
Loa Loa (eye worm)	doublecortin family protein	0.0022	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0506	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0026	0.0175	0.0208
Onchocerca volvulus		0.0022	0.0099	0.0099
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0088	0.0088
Echinococcus granulosus	Ion_trans_N domain containing protein	0.0252	0.4803	0.5688
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0088	0.0088
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0088	0.884
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0088	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0088	1
Echinococcus multilocularis	hypothetical protein	0.0252	0.4803	0.5688
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0026	0.0175	0.0208
Echinococcus granulosus	RUN	0.0022	0.0099	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0175	0.0175
Schistosoma mansoni	loxhd1	0.0022	0.0099	0.0118
Onchocerca volvulus		0.0022	0.0099	0.0099
Plasmodium falciparum	LCCL domain-containing protein	0.0022	0.0099	1
Toxoplasma gondii	exonuclease III APE	0.0021	0.0088	1
Schistosoma mansoni	rab6-interacting	0.0022	0.0099	0.0118
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0026	0.0175	0.0175
Schistosoma mansoni	ap endonuclease	0.0021	0.0088	0.0104
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0026	0.0175	0.0175
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0026	0.0175	0.0208
Loa Loa (eye worm)	runx1	0.0063	0.0947	0.0947
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0088	1
Echinococcus multilocularis	Protein lozenge	0.0063	0.0947	0.1121
Echinococcus multilocularis	voltage gated potassium channel	0.0026	0.0175	0.0208
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0026	0.0175	0.0175
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0088	0.0104
Schistosoma mansoni	hypothetical protein	0.0022	0.0099	0.0118
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0026	0.0175	0.0208
Echinococcus granulosus	voltage gated potassium channel	0.0026	0.0175	0.0208
Onchocerca volvulus		0.0506	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0099	0.0099
Schistosoma mansoni	voltage-gated potassium channel	0.0026	0.0175	0.0208
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2598	0.2598
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0062	0.0911	0.1079
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0026	0.0175	0.0208
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.0099	0.0118
Echinococcus granulosus	hyperpolarization activated cyclic	0.043	0.8445	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0022	0.0099	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0099	0.0099
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0088	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0026	0.0175	0.0175
Echinococcus multilocularis	Polycystic kidney disease protein	0.0022	0.0099	0.0118
Echinococcus multilocularis	RUN	0.0022	0.0099	0.0118
Schistosoma mansoni	hypothetical protein	0.0252	0.4803	0.5688
Plasmodium vivax	multidomain scavenger receptor, putative	0.0022	0.0099	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0088	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.043	0.8445	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.6535 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)	10.4179 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)	12.5893 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)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1902045

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 1540720