TDR Targets

Basic information

Technical information

TDR Targets ID: 1555731
Name: 5-(5-chloro3,4-dihydro-1H-isoquinoline-2-carb onyl)-1-(3-morpholin-4-ylpropyl)piperidin-2-o ne
MW: 419.945 | Formula: C22H30ClN3O3
H donors: 0 H acceptors: 2 LogP: 1.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCc2c(C1)cccc2Cl
InChi: 1S/C22H30ClN3O3/c23-20-4-1-3-17-15-26(10-7-19(17)20)22(28)18-5-6-21(27)25(16-18)9-2-8-24-11-13-29-14-12-24/h1,3-4,18H,2,5-16H2
InChiKey: YFXGDDCYLQALAE-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

5-(5-chloro3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholinopropyl)piperidin-2-one
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-1-(3-morpholinopropyl)-2-piperidinone
5-(5-chloro3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-morpholinopropyl)-2-piperidone
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-1-(3-morpholin-4-ylpropyl)piperidin-2-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	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)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5939	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0182	0.0306
Brugia malayi	nuclear receptor NHR-88	0.001	0.0182	0.0182
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0919	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0182	0.0306
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.3653	0.3653
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5939	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0919	0.0919
Loa Loa (eye worm)	hypothetical protein	0.0123	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0182	0.0306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0182	0.0182
Schistosoma mansoni	coup transcription factor	0.001	0.0182	0.0306
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0182	0.0306
Toxoplasma gondii	exonuclease III APE	0.0019	0.0919	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0182	0.0182
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.2276	0.2276
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0182	0.0182
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0182	0.0306
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4094	0.6893
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0182	0.0306
Schistosoma mansoni	hypothetical protein	0.0016	0.0677	0.114
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0677	0.0677
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0182	0.0182
Echinococcus granulosus	GPCR family 2	0.0016	0.0677	0.114
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0182	0.0182
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0182	0.0306
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0182	0.0182
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0182	0.0306
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0182	0.0182
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4094	0.6893
Brugia malayi	steroid hormone receptor	0.001	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0182	0.0182
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0677	0.114
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Brugia malayi	nuclear hormone receptor	0.001	0.0182	0.0182
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0182	0.0182
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0677	0.0677
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Loa Loa (eye worm)	RNA binding protein	0.0076	0.5939	0.5939
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.3653	0.3653
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0919	0.1548
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0182	0.0182
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.5939	0.5939
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2276	0.2276
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.9584	0.9584
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0182	0.0182
Schistosoma mansoni	hypothetical protein	0.0016	0.0677	0.114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0182	0.0182
Onchocerca volvulus	Huntingtin homolog	0.0123	1	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0677	0.114
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0919	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0182	0.0306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0182	0.0182
Brugia malayi	RNA binding protein	0.0076	0.5939	0.5939
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0919	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0182	0.0306
Brugia malayi	MH2 domain containing protein	0.0118	0.9584	0.9584
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0919	0.5
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0919	0.0919
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5939	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0182	0.0182
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0182	0.0306
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.5939	0.5939
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.4094	0.4094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4094	0.6893
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4094	0.6893
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.3653	0.3653
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0182	0.0306
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0182	0.0306
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0182	0.0306
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0677	0.0677
Brugia malayi	ecdysteroid receptor	0.001	0.0182	0.0182
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0182	0.0306
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0182	0.0182
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0182	0.0306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0182	0.0182
Schistosoma mansoni	ap endonuclease	0.0019	0.0919	0.1548
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0919	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0182	0.0182
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0182	0.0182
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0182	0.0306
Schistosoma mansoni	hypothetical protein	0.0034	0.2276	0.3832
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Schistosoma mansoni	ap endonuclease	0.0019	0.0919	0.1548
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0182	0.0182
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0919	0.5
Loa Loa (eye worm)	hypothetical protein	0.0123	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.5939	0.5939
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0182	0.0306
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0182	0.0306
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0677	0.114
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0919	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0182	0.0182
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0182	0.0306
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0919	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0677	0.114
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0919	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5939	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0182	0.0306
Loa Loa (eye worm)	hypothetical protein	0.005	0.3653	0.3653
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0182	0.0182
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0182	0.0306
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0919	0.1548
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0919	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.4094	0.4094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4094	0.6893
Echinococcus granulosus	tar DNA binding protein	0.0076	0.5939	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0182	0.0306
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0677	0.114
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0919	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0677	0.114
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0182	0.0182
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.5939	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0182	0.0306
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0182	0.0306
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4094	0.6893
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0182	0.0306
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0182	0.0306
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0919	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0677	0.114
Onchocerca volvulus	Huntingtin homolog	0.0123	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.9584	0.9584
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4094	0.6893
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0919	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0182	0.0306
Loa Loa (eye worm)	hypothetical protein	0.001	0.0182	0.0182
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5939	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0182	0.0306
Brugia malayi	TAR-binding protein	0.0076	0.5939	0.5939
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0182	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0677	0.0677
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0919	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 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

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: CHEMBL1732793

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 1555731