TDR Targets

Basic information

Technical information

TDR Targets ID: 1251748
Name: N-(4-fluorophenyl)-N-methyl-2-(3-methyl-1-oxo isoquinolin-2-yl)acetamide
MW: 324.349 | Formula: C19H17FN2O2
H donors: 0 H acceptors: 2 LogP: 3.08 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)N(C(=O)Cn1c(C)cc2c(c1=O)cccc2)C
InChi: 1S/C19H17FN2O2/c1-13-11-14-5-3-4-6-17(14)19(24)22(13)12-18(23)21(2)16-9-7-15(20)8-10-16/h3-11H,12H2,1-2H3
InChiKey: WHRXFNNOBHKXLE-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-(4-fluorophenyl)-N-methyl-2-(3-methyl-1-oxo-2-isoquinolyl)acetamide
N-(4-fluorophenyl)-2-(1-keto-3-methyl-2-isoquinolyl)-N-methyl-acetamide
N-(4-fluorophenyl)-N-methyl-2-(3-methyl-1-oxo-isoquinolin-2-yl)ethanamide
MLS000086130
N-(4-fluorophenyl)-N-methyl-2-(3-methyl-1-oxoisoquinolin-2(1H)-yl)acetamide
SMR000021639

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055

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
Mycobacterium tuberculosis	Probable oxidoreductase	0.0124	0.4409	0.4409
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.3522	0.522
Echinococcus granulosus	geminin	0.0167	0.6505	0.8146
Plasmodium falciparum	thioredoxin reductase	0.0049	0.0722	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.1789	0.2538
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0149	0.0149
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.3055	0.3724
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0149	0.0149
Schistosoma mansoni	alpha-glucosidase	0.0169	0.661	1
Echinococcus granulosus	tar DNA binding protein	0.0134	0.4877	0.6059
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0124	0.4409	1
Brugia malayi	Thioredoxin reductase	0.0049	0.0722	0.0734
Brugia malayi	Inositol-1	0.0038	0.0197	0.0061
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0458	0.5393
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0044	0.0458	0.1884
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0112	0.3798	0.3798
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.3055	0.4497
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1789	0.2102
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0458	0.1884
Trypanosoma brucei	trypanothione reductase	0.0049	0.0722	1
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.4877	0.6059
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.7951	1
Schistosoma mansoni	hypothetical protein	0.0167	0.6505	0.9837
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.0722	1
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0197	0.0073
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.0458	0.0396
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.3522	0.522
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.0722	0.0734
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0197	0.0061
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.3522	0.522
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0124	0.4409	0.4409
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0458	0.1884
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.3055	0.3724
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0197	0.0288
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0044	0.0458	0.1884
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.4877	0.7317
Onchocerca volvulus		0.0114	0.3891	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0149	0.0149
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.0722	0.0734
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0106	0.3522	0.4322
Echinococcus multilocularis	geminin	0.0167	0.6505	0.8146
Toxoplasma gondii	thioredoxin reductase	0.0049	0.0722	0.1698
Leishmania major	alpha glucosidase II subunit, putative	0.0044	0.0458	0.5393
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0149	0.0149
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0071	0.1789	0.2538
Brugia malayi	Melibiase family protein	0.0071	0.1789	0.2102
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.7951	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.3055	0.3724
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.0458	0.0396
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0149	0.0149
Loa Loa (eye worm)	glutathione reductase	0.0049	0.0722	0.0734
Brugia malayi	TAR-binding protein	0.0134	0.4877	0.6059
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.7951	1
Schistosoma mansoni	hypothetical protein	0.0167	0.6505	0.9837
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0149	0.0339
Brugia malayi	RNA binding protein	0.0134	0.4877	0.6059
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0458	0.1884
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0458	1
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.4877	0.7317
Schistosoma mansoni	alpha-glucosidase	0.0169	0.661	1
Leishmania major	trypanothione reductase	0.0049	0.0722	1
Loa Loa (eye worm)	inositol-1	0.0038	0.0197	0.0061
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.3055	0.4497
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0044	0.0458	0.0396
Plasmodium falciparum	glutathione reductase	0.0049	0.0722	0.5
Toxoplasma gondii	melibiase subfamily protein	0.0106	0.3522	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0112	0.3798	0.3798
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0149	0.0149
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0197	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.3055	0.4497
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0458	0.1884
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.0722	0.0722
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0458	0.1884
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.3055	0.3724
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0197	0.0061
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0197	0.0825
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0197	0.0288
Loa Loa (eye worm)	RNA binding protein	0.0134	0.4877	0.6059
Trypanosoma brucei	glucosidase, putative	0.0044	0.0458	0.5393
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0197	0.0073
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0124	0.4409	0.4409
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0458	0.5393
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0112	0.3798	0.3798
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.0722	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0106	0.3522	0.4322
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0112	0.3798	0.8614
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.3055	0.3724
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0044	0.0458	0.0916
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.0722	0.0734
Mycobacterium tuberculosis	Probable dehydrogenase	0.0112	0.3798	0.3798
Mycobacterium tuberculosis	Probable reductase	0.0112	0.3798	0.3798
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0106	0.3522	0.4322
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.4877	0.7317
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.4877	0.6059
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0071	0.1789	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0197	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0458	0.1884
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0197	0.014
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.4877	0.6059
Plasmodium vivax	glutathione reductase, putative	0.0049	0.0722	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.4877	0.6059
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.7951	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0197	0.0825
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.3055	0.3724
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0149	0.0149
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0197	0.0825
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0149	0.0149
Brugia malayi	glutathione reductase	0.0049	0.0722	0.0734
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.4877	0.7317
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0149	0.0339
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0112	0.3798	0.3798
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0106	0.3522	0.522
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0197	0.0288
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0458	0.1884
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0197	0.0825
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0458	1
Schistosoma mansoni	alpha glucosidase	0.0044	0.0458	0.0478
Echinococcus granulosus	neutral alpha glucosidase AB	0.0044	0.0458	0.0396
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.7951	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0149	0.0149
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.4877	0.7317
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0149	0.0149

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 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)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1333066

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 1251748