TDR Targets

Basic information

Technical information

TDR Targets ID: 1452334
Name: 3-(6,7-dimethoxy3,4-dihydro-1H-isoquinoline-2 -carbonyl)-N,N-dimethylbenzenesulfonamide
MW: 404.48 | Formula: C20H24N2O5S
H donors: 0 H acceptors: 3 LogP: 2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)S(=O)(=O)N(C)C
InChi: 1S/C20H24N2O5S/c1-21(2)28(24,25)17-7-5-6-15(10-17)20(23)22-9-8-14-11-18(26-3)19(27-4)12-16(14)13-22/h5-7,10-12H,8-9,13H2,1-4H3
InChiKey: YCBPUDJBLPPVTR-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

3-(6,7-dimethoxy3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethyl-benzenesulfonamide
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-N,N-dimethylbenzenesulfonamide
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]-N,N-dimethyl-benzenesulfonamide
MLS000779035
3-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethyl-benzenesulfonamide
STOCK5S-30118
SMR000415714
ZINC05340788

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Schistosoma mansoni	mixed-lineage leukemia protein mll	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
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 japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.2943	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0197	1
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.0197	0.0671
Brugia malayi	topoisomerase	0.001	0.0197	0.0671
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.0197	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0155	0.0528
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0385	0.1309
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.2943	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0197	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0221	0.0752
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0197	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2943	1
Schistosoma mansoni	cpg binding protein	0.0037	0.1091	0.3706
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0226	0.0767
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1503	0.5107
Schistosoma mansoni	myst-related protein	0.0004	0.0004	0.0015
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587
Chlamydia trachomatis	DNA ligase	0.001	0.0197	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0385	0.1309
Brugia malayi	DKFZp564C0469 protein	0.001	0.0197	0.0671
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.0197	0.0671
Echinococcus multilocularis	cpg binding protein	0.0037	0.1091	0.3706
Schistosoma mansoni	cpg binding protein	0.0035	0.1025	0.3482
Echinococcus granulosus	cpg binding protein	0.0037	0.1091	0.3706
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0385	0.1309
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0197	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0385	0.1309
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0304	1	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0986	0.3349
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0034	0.0115
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.0197	0.0193
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.013	0.6587
Trichomonas vaginalis	hypothetical protein	0.0004	0.0009	0.0433
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0197	1
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0197	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0385	0.1309
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.0197	0.0671
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.2943	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0155	0.0528
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1025	0.3482
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0385	0.1309
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0.0197	1
Schistosoma mansoni	DNA ligase IV	0.001	0.0197	0.0671
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0385	0.1309
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Echinococcus granulosus	nibrin	0.001	0.0197	0.0671
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.0197	0.0671
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0155	0.0528
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2943	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0004	0.0009	0.0433
Schistosoma mansoni	myst-related protein	0.0004	0.0004	0.0015
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0197	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0197	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.2943	1
Treponema pallidum	hypothetical protein	0.0304	1	1
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0304	1	1
Brugia malayi	hypothetical protein	0.001	0.0197	0.0671
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.206	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0986	0.3349
Entamoeba histolytica	hypothetical protein	0.0004	0.0004	0.0223
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.2322	0.7889
Trichomonas vaginalis	helicase, putative	0.0008	0.013	0.6587
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.2943	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0385	0.1309
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0385	0.1309
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0304	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0197	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0385	0.1309
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0197	0.5
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0304	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0385	0.1309
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0.0197	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.1091	0.3706
Schistosoma mansoni	hypothetical protein	0.0016	0.0385	0.1309
Entamoeba histolytica	hypothetical protein	0.001	0.0197	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0197	1
Echinococcus multilocularis	nibrin	0.001	0.0197	0.0671
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0986	0.3349
Onchocerca volvulus		0.001	0.0197	0.1926
Schistosoma mansoni	topbp1	0.001	0.0197	0.0671
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0226	0.0767
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0197	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1503	0.5107
Schistosoma mansoni	hypothetical protein	0.0016	0.0385	0.1309
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.013	0.6587
Brugia malayi	hypothetical protein	0.001	0.0197	0.0671
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1503	0.5107
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0155	0.0528
Onchocerca volvulus		0.0035	0.1025	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.2943	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0155	0.0528
Giardia lamblia	Replication factor C, subunit 1	0.001	0.0197	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1503	0.5107
Schistosoma mansoni	topbp1	0.001	0.0197	0.0671
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.013	0.6587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1025	0.3482
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.2943	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0671
Trichomonas vaginalis	conserved hypothetical protein	0.0004	0.0009	0.0433
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.0197	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0226	0.0767
Echinococcus granulosus	GPCR family 2	0.0016	0.0385	0.1309
Echinococcus granulosus	replication factor c subunit 1	0.001	0.0197	0.0671
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.013	0.6587

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1583642

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 1452334