TDR Targets

Basic information

Technical information

TDR Targets ID: 373641
Name: N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4- yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxa mide
MW: 458.867 | Formula: C23H20ClFN2O5
H donors: 1 H acceptors: 2 LogP: 3.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(=O)c2c(o1)cc(c(c2)F)Cl)NC1CCN(CC1)Cc1ccc2c(c1)OCO2
InChi: 1S/C23H20ClFN2O5/c24-16-9-20-15(8-17(16)25)18(28)10-22(32-20)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
InChiKey: PGRNXALRNBGGDQ-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

N-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidyl]-7-chloro-6-fluoro-4-oxo-chromene-2-carboxamide
N-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-7-chloro-6-fluoro-4-oxo-1-benzopyran-2-carboxamide
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxo-chromene-2-carboxamide
7-chloro-6-fluoro-4-keto-N-(1-piperonyl-4-piperidyl)chromene-2-carboxamide
N-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-7-chloro-6-fluoro-4-oxo-2-chromenecarboxamide
N-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidyl]-7-chloro-6-fluoro-4-keto-chromene-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	melanin-concentrating hormone receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

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 brucei	importin beta-1 subunit, putative	0.0028	0.0719	1
Schistosoma mansoni	ran	0.0021	0.0465	0.0465
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1185	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1185	1
Brugia malayi	hypothetical protein	0.0011	0.0147	0.0301
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0202	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0113
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0537	1
Echinococcus multilocularis	snurportin 1	0.0299	1	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0034	0.0034
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0537	0.4233
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0202	0.0446
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1286	0.1256
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0465	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0061	0.0061
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0465	0.0433
Plasmodium falciparum	plasmepsin IX	0.0091	0.2886	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0011	0.0147	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1084	0.1054
Loa Loa (eye worm)	aspartyl protease 6	0.0011	0.0147	0.0113
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0465	0.1162
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0061	0.0027
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0202	0.0168
Onchocerca volvulus		0.0011	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0113
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0011	0.0147	0.0113
Plasmodium vivax	aspartyl protease, putative	0.0091	0.2886	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.3792	0.3771
Brugia malayi	hypothetical protein	0.0011	0.0147	0.0301
Schistosoma mansoni	Smad4	0.0008	0.0034	0.0034
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0011	0.0147	0.0113
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0537	1
Plasmodium falciparum	plasmepsin X	0.0091	0.2886	1
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0061	0.0061
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0061	0.0027
Brugia malayi	aspartic protease BmAsp-1, identical	0.0011	0.0147	0.0301
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0061	0.0027
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0061	0.0061
Schistosoma mansoni	importin beta-1	0.0028	0.0719	0.0719
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0061	0.0027
Brugia malayi	RNA, U transporter 1	0.008	0.2487	0.6527
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0034	0.0034
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0719	0.2087
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0202	0.0168
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0061	0.0027
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0465	0.1147
Schistosoma mansoni	memapsin-2 (A01 family)	0.0011	0.0147	0.0147
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0719	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0034	0.0034
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0061	0.0027
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0465	0.0433
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0061	0.0027
Entamoeba histolytica	hypothetical protein	0.0023	0.0537	1
Plasmodium falciparum	importin beta, putative	0.0028	0.0719	0.2087
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0299	1	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0061	0.0027
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0719	0.0687
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0011	0.0147	0.0301
Onchocerca volvulus		0.0011	0.0147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0147	0.0113
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0537	0.4233
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0061	0.0027
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0061	0.0027
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.3792	0.3771
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0537	0.4233
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0465	0.1162
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0061	0.0027
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0719	0.0687
Schistosoma mansoni	smad	0.0008	0.0034	0.0034
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1426	0.1426
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0061	0.0061
Toxoplasma gondii	aspartyl protease ASP3	0.0091	0.2886	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1426	0.1426
Schistosoma mansoni	ran	0.0021	0.0465	0.0465
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Brugia malayi	MH2 domain containing protein	0.0118	0.3792	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0011	0.0147	0.0113
Schistosoma mansoni	hypothetical protein	0.0299	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0105	0.3343	0.3343
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0202	0.0202
Trichomonas vaginalis	ran, putative	0.0021	0.0465	0.3594
Brugia malayi	aspartic protease BmAsp-2, identical	0.0011	0.0147	0.0301
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0202	0.0168
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0034	0.0034
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0011	0.0147	0.0113
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0719	0.2087
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0202	0.0202
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0061	0.0061
Schistosoma mansoni	cathepsin D (A01 family)	0.0105	0.3343	0.3343
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0719	0.0687
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0061	0.0027
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0202	0.0168
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1286	0.333
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0061	0.0027
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1286	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0061	0.0027
Plasmodium vivax	aspartyl protease, putative	0.0091	0.2886	1
Brugia malayi	Importin beta-1 subunit	0.0028	0.0719	0.1821
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0465	0.1162
Brugia malayi	Pepsin A precursor	0.0011	0.0147	0.0301
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0465	0.0433
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1286	0.1256
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0147	0.0147
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0061	0.0072

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells	ChEMBL.	17064075
IC50 (binding)	= 3 nM	Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells	ChEMBL.	17064075
IC50 (binding)	= 10.5 nM	Displacement of [3H]dofetilide from hERG	ChEMBL.	17064075
IC50 (binding)	= 10.5 nM	Displacement of [3H]dofetilide from hERG	ChEMBL.	17064075
IC50 (functional)	= 71 nM	Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay	ChEMBL.	17064075
IC50 (functional)	= 71 nM	Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay	ChEMBL.	17064075

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: CHEMBL387418
PubChem: 11775505

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 373641