TDR Targets

Basic information

Technical information

TDR Targets ID: 1304511
Name: N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]- 4,5-dimethoxyphenyl]acetamide
MW: 396.436 | Formula: C22H24N2O5
H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(NC(=O)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
InChi: 1S/C22H24N2O5/c1-13(25)24-17-12-22(29-5)20(27-3)10-15(17)8-18-16-11-21(28-4)19(26-2)9-14(16)6-7-23-18/h6-7,9-12H,8H2,1-5H3,(H,24,25)
InChiKey: FMPDZQKSINITPJ-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-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,5-dimethoxy-phenyl]acetamide
N-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,5-dimethoxyphenyl]acetamide
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxy-phenyl]ethanamide
ZINC04707213
A3893/0165569
MLS001163051
N-{2-[(6,7-dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}acetamide
SMR000499377

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	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)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0641	0.0762
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.2332	0.5064
Loa Loa (eye worm)	RNA binding protein	0.0073	0.7587	0.8145
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.1527	0.1859
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.418	0.418
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.7587	0.9357
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2589	0.2762
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0021	0.0641	0.0814
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.116	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.4645	0.4977
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.418	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.2589	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0641	0.0762
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0436	0.0982
Echinococcus multilocularis	zinc finger protein	0.0024	0.1048	0.1353
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.418	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0436	0.0982
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.4645	0.4977
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0436	0.0436
Schistosoma mansoni	hypothetical protein	0.0025	0.1219	0.1477
Brugia malayi	Bromodomain containing protein	0.0046	0.4072	0.4072
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.418	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.7587	0.9357
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0021	0.0641	0.0814
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.418	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.7529	0.9923
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0025	0.0025
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.418	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0436	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.1527	0.1987
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.7587	0.9357
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.4645	0.4645
Brugia malayi	TAR-binding protein	0.0073	0.7587	0.7587
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4466	0.4784
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.418	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.4084	0.4372
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2589	0.2762
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.369	0.4846
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0021	0.0641	0.0762
Schistosoma mansoni	hypothetical protein	0.0035	0.2507	0.3071
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0436	0.0544
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.418	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.418	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0436	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0047	0.418	0.4476
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.7587	0.8145
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.418	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.1527	0.1987
Brugia malayi	PHD-finger family protein	0.003	0.191	0.191
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.7587	0.7587
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.369	0.4846
Echinococcus granulosus	zinc finger protein	0.0024	0.1048	0.1353
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0436	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.2589	0.575
Schistosoma mansoni	ap endonuclease	0.0019	0.0436	0.0509
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.2332	0.5064
Leishmania major	hypothetical protein, conserved	0.0024	0.116	0.2101
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.116	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2589	0.2762
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0436	0.0206
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.2589	1
Echinococcus granulosus	tar DNA binding protein	0.0073	0.7587	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.9309	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.4645	0.4645
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2589	0.2762
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0641	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0024	0.116	0.1223
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.116	1
Mycobacterium ulcerans	hypothetical protein	0.0047	0.418	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.2332	0.5064
Loa Loa (eye worm)	hypothetical protein	0.0047	0.418	0.4476
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.7587	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.418	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0436	0.0982
Schistosoma mansoni	zinc finger protein	0.0018	0.0357	0.0411
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.7529	0.9923
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.418	0.418
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0436	0.0544
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.418	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.2507	0.2507
Schistosoma mansoni	hypothetical protein	0.0018	0.0357	0.0411
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.116	0.3364
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0021	0.0641	0.0814
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.418	0.418
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.418	0.5
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.074	0.077
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0436	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0025	0.0025
Schistosoma mansoni	ap endonuclease	0.0019	0.0436	0.0509
Brugia malayi	hypothetical protein	0.0024	0.116	0.116
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.7587	0.9357
Schistosoma mansoni	bromodomain containing protein	0.0076	0.8107	1
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.1219	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0047	0.418	0.4476
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.418	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.7587	0.8145
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.418	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.2589	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2589	0.2762
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.2332	0.5064
Echinococcus granulosus	histone lysine methyltransferase setb	0.0021	0.0641	0.0814
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.418	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2507	0.2673
Schistosoma mansoni	zinc finger protein	0.0024	0.1048	0.1266
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.7587	0.9357
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0641	0.0663
Onchocerca volvulus		0.0047	0.418	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.4775	0.5116
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.116	0.3364
Brugia malayi	RNA binding protein	0.0073	0.7587	0.7587
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.116	0.3364
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0436	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.2589	0.575
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.418	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0436	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.116	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.418	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	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)	= 112.2018 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1407006

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 1304511