TDR Targets

Basic information

Technical information

TDR Targets ID: 1329890
Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2 -yl)-N-(4-fluorophenyl)acetamide
MW: 344.38 | Formula: C19H21FN2O3
H donors: 1 H acceptors: 1 LogP: 2.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)Nc1ccc(cc1)F
InChi: 1S/C19H21FN2O3/c1-24-17-9-13-7-8-22(11-14(13)10-18(17)25-2)12-19(23)21-16-5-3-15(20)4-6-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23)
InChiKey: BLCFFEXPCKNKFT-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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATM serine/threonine kinase	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	serine protein kinase ATM	Get druggable targets OG5_128955	All targets in OG5_128955
Echinococcus multilocularis	serine protein kinase ATM	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania major	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	similar to putative phosphatidylinositol kinase involved in telomere length regulation	Get druggable targets OG5_128955	All targets in OG5_128955
Toxoplasma gondii	FATC domain-containing protein	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma brucei gambiense	phosphatidylinositol kinase domain protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania infantum	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	ko:K04728 ataxia telangectasia mutated family protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	similar to putative phosphatidylinositol kinase involved in telomere length regulation	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_128955	All targets in OG5_128955
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing	Get druggable targets OG5_128955	All targets in OG5_128955
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Leishmania braziliensis	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania mexicana	phosphatidylinositol 3-kinase-like protein	Get druggable targets OG5_128955	All targets in OG5_128955
Neospora caninum	phosphatidylinositol 3- and 4-kinase domain- containing protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128955	All targets in OG5_128955
Candida albicans	identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase	Get druggable targets OG5_128955	All targets in OG5_128955
Leishmania donovani	phosphatidylinositol 3-kinase-like protein	Get druggable targets OG5_128955	All targets in OG5_128955
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	Get druggable targets OG5_128955	All targets in OG5_128955

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
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0084	0.0151
Onchocerca volvulus	Ceramide kinase 1 homolog	0.0021	0.008	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0144
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0026	0.0125	0.51
Trypanosoma brucei	hypothetical protein, conserved	0.0021	0.008	0.4731
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0084	0.0487
Echinococcus granulosus	sphingosine kinase 1	0.055	0.5554	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Plasmodium vivax	diacylglycerol kinase, putative	0.0021	0.008	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0084	0.0151
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0084	0.0008
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0084	0.0008
Entamoeba histolytica	hypothetical protein	0.003	0.0169	0.0162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0169	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0084	0.0008
Echinococcus multilocularis	serine protein kinase ATM	0.003	0.0169	0.009
Loa Loa (eye worm)	diacylglycerol kinase 2	0.0021	0.008	0.0144
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.0084	0.0536
Echinococcus multilocularis	sphingosine kinase 1	0.055	0.5554	0.5518
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.003	0.0169	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0084	0.4987
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0084	0.4987
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0125	0.0225
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.003	0.0169	1
Schistosoma mansoni	sphingosine kinase A B	0.055	0.5554	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0084	0.0008
Entamoeba histolytica	hypothetical protein, conserved	0.055	0.5554	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0084	0.0008
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0084	0.0487
Trichomonas vaginalis	bmru protein, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Plasmodium falciparum	diacylglycerol kinase, putative	0.0021	0.008	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0084	0.908
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.003	0.0169	0.0162
Toxoplasma gondii	diacylglycerol kinase catalytic domain-containing protein	0.0021	0.008	0.4731
Trichomonas vaginalis	sphingosine kinase, putative	0.0021	0.008	0.4731
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0084	0.0487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0084	0.0004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0084	0.0004
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	diacylglycerol kinase, epsilon, putative	0.0021	0.008	0.4731
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0084	0.4987
Loa Loa (eye worm)	eye-specific diacylglycerol kinase	0.0021	0.008	0.0144
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0084	0.0487
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.003	0.0169	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0084	0.908
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0021	0.008	0.4731
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0084	0.908
Loa Loa (eye worm)	hypothetical protein	0.055	0.5554	1
Toxoplasma gondii	FATC domain-containing protein	0.003	0.0169	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0084	0.0008
Schistosoma mansoni	sphingoid long chain base kinase	0.055	0.5554	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0084	0.0487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0022	0.0084	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Mycobacterium ulcerans	hypothetical protein	0.055	0.5554	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0084	0.4987
Plasmodium falciparum	diacylglycerol kinase, putative	0.0021	0.008	0.5
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0084	0.908
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0084	0.0487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	bmru protein, putative	0.0021	0.008	0.4731
Toxoplasma gondii	diacylglycerol kinase accessory domain (presumed) domain-containing protein	0.0021	0.008	0.4731
Trichomonas vaginalis	diacylglycerol kinase, zeta, iota, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Mycobacterium tuberculosis	Conserved protein	0.055	0.5554	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0084	0.0487
Plasmodium vivax	diacylglycerol kinase, putative	0.0021	0.008	0.5
Toxoplasma gondii	diacylglycerol kinase, putative	0.0021	0.008	0.4731
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0084	0.908
Echinococcus granulosus	serine protein kinase ATM	0.003	0.0169	0.0162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.008	0.4731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Trypanosoma brucei	Diacylglycerol kinase catalytic domain containing protein, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	diacylglycerol kinase, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Loa Loa (eye worm)	ceramide kinase	0.0021	0.008	0.0144
Trichomonas vaginalis	sphingosine kinase, putative	0.0021	0.008	0.4731
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0084	0.4987
Onchocerca volvulus		0.0021	0.008	0.5
Trypanosoma brucei	Sphingosine kinase	0.0021	0.008	0.4731
Giardia lamblia	GTOR	0.0022	0.0084	0.5
Trypanosoma brucei	diacylglycerol kinase, putative	0.0021	0.008	0.4731

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.2944 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)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	7.3048 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	199.5262 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1449492

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 1329890