TDR Targets

Basic information

Technical information

TDR Targets ID: 1920821
Name: N-(3-methylbutyl)-2-(1-oxoisoquinolin-2-yl)ac etamide
MW: 272.342 | Formula: C16H20N2O2
H donors: 1 H acceptors: 2 LogP: 2.55 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCNC(=O)Cn1ccc2c(c1=O)cccc2)C
InChi: 1S/C16H20N2O2/c1-12(2)7-9-17-15(19)11-18-10-8-13-5-3-4-6-14(13)16(18)20/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,17,19)
InChiKey: LWWMRUFDBWUYMR-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-isopentyl-2-(1-oxo-2-isoquinolyl)acetamide
N-isoamyl-2-(1-keto-2-isoquinolyl)acetamide
N-(3-methylbutyl)-2-(1-oxoisoquinolin-2-yl)ethanamide
ZINC04563339

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	Thioredoxin reductase	0.0049	0.0149	0.0254
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0517	0.295	0.5869
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.0149	0.0298
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0154	0.012
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.034	0.1891	0.3745
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0075	0.0306	0.0568
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	0.5
Brugia malayi	exodeoxyribonuclease III family protein	0.006	0.0215	0.0386
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0861	0.5011	1
Brugia malayi	Importin beta-1 subunit	0.003	0.0034	0.0023
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0034	0.037
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0075	0.0306	0.1794
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0306	0.0611
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0028	0.0022	0.0131
Plasmodium vivax	importin-beta 2, putative	0.003	0.0034	0.037
Trypanosoma cruzi	hypothetical protein, conserved	0.0075	0.0306	0.0611
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.006	0.0215	0.6024
Echinococcus granulosus	snurportin 1	0.0321	0.1775	0.5971
Loa Loa (eye worm)	cytochrome P450 family protein	0.0051	0.0158	0.0273
Schistosoma mansoni	hypothetical protein	0.0177	0.0912	0.3009
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0216	0.0624
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0306	0.1794
Loa Loa (eye worm)	glutathione reductase	0.0049	0.0149	0.0254
Schistosoma mansoni	ap endonuclease	0.006	0.0215	0.062
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.006	0.0215	0.6024
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0342	1
Brugia malayi	glutaminase DH11.1	0.0309	0.1706	0.3375
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0112	0.0527	0.8342
Schistosoma mansoni	hypothetical protein	0.0177	0.0912	0.3009
Loa Loa (eye worm)	glutaminase	0.0309	0.1706	0.3375
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0022	0.0131
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0081	0.0342	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0112	0.0527	0.8705
Trypanosoma brucei	trypanothione reductase	0.0049	0.0149	0.0254
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0112	0.0527	0.8342
Treponema pallidum	exodeoxyribonuclease (exoA)	0.006	0.0215	0.6024
Mycobacterium tuberculosis	Probable reductase	0.0112	0.0527	0.8342
Loa Loa (eye worm)	hypothetical protein	0.044	0.249	0.4946
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0154	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0861	0.5011	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0861	0.5011	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0075	0.0306	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0216	0.0624
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0081	0.0342	0.0309
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0216	0.0008
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0053	0.0174	0.0546
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.006	0.0215	0.062
Brugia malayi	RNA, U transporter 1	0.0085	0.0366	0.0689
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.006	0.0215	0.0386
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.006	0.0215	0.5
Echinococcus granulosus	peptidase Clp S14 family	0.0053	0.0174	0.048
Plasmodium vivax	glutathione reductase, putative	0.0049	0.0149	0.397
Toxoplasma gondii	exonuclease III APE	0.006	0.0215	0.6024
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0216	0.0008
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0075	0.0306	0.1794
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0154	0.041
Echinococcus multilocularis	snurportin 1	0.0321	0.1775	0.1747
Leishmania major	trypanothione reductase	0.0049	0.0149	0.0298
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0053	0.0174	0.0546
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0075	0.0306	0.0568
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0306	0.1794
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0028	0.0022	0.0131
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.006	0.0215	0.7023
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.0149	0.0116
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0154	0.0263
Leishmania major	alpha glucosidase II subunit, putative	0.0075	0.0306	0.0611
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0075	0.0306	0.8871
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0216	0.1475
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0075	0.0306	0.1794
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0023
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0216	0.606
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0112	0.0527	0.8342
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.006	0.0215	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0797	0.1553
Plasmodium falciparum	importin beta, putative	0.003	0.0034	0.037
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0216	0.0008
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0306	0.1794
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0022	0.0131
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0081	0.0342	1
Brugia malayi	Cytochrome P450 family protein	0.0051	0.0158	0.0273
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0022	0.0131
Echinococcus granulosus	vesicular acetylcholine transporter	0.0517	0.295	1
Schistosoma mansoni	ap endonuclease	0.006	0.0215	0.062
Schistosoma mansoni	alpha-glucosidase	0.0293	0.1607	0.5394
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0034	0.0023
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	0.0853
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0022	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0342	0.0641
Schistosoma mansoni	alpha-glucosidase	0.0293	0.1607	0.5394
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0216	0.0183
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0154	0.041
Trichomonas vaginalis	ap endonuclease, putative	0.006	0.0215	0.126
Echinococcus granulosus	geminin	0.0177	0.0912	0.3009
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0154	0.041
Mycobacterium tuberculosis	Probable dehydrogenase	0.0112	0.0527	0.8342
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0028	0.0022	0.0731
Brugia malayi	hypothetical protein	0.0157	0.0797	0.1553
Echinococcus granulosus	neutral alpha glucosidase AB	0.0075	0.0306	0.0932
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0216	0.0431
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0306	0.1794
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0861	0.5011	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0022	0.0131
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0053	0.0174	0.014
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0075	0.0306	0.0273
Loa Loa (eye worm)	glutaminase 2	0.0309	0.1706	0.3375
Leishmania major	C-8 sterol isomerase-like protein	0.0861	0.5011	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0075	0.0306	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.006	0.0215	0.1449
Schistosoma mansoni	alpha glucosidase	0.0075	0.0306	0.0932
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0154	0.041
Echinococcus multilocularis	lysosomal alpha glucosidase	0.034	0.1891	0.1863
Mycobacterium tuberculosis	Probable oxidoreductase	0.0125	0.0602	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.006	0.0215	0.0181
Echinococcus granulosus	lysosomal alpha glucosidase	0.034	0.1891	0.6366
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0053	0.0174	0.2615
Mycobacterium ulcerans	glutaminase	0.0309	0.1706	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0034	0.0023
Plasmodium vivax	thioredoxin reductase, putative	0.0049	0.0149	0.397
Echinococcus multilocularis	lysosomal alpha glucosidase	0.034	0.1891	0.1863
Plasmodium falciparum	thioredoxin reductase	0.0049	0.0149	0.397
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0075	0.0306	0.1794
Echinococcus multilocularis	geminin	0.0177	0.0912	0.088
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.006	0.0215	0.0429
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.0149	0.0395
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	1
Schistosoma mansoni	glutaminase	0.0309	0.1706	0.5733
Brugia malayi	glutathione reductase	0.0049	0.0149	0.0254
Schistosoma mansoni	hypothetical protein	0.0321	0.1775	0.5971
Brugia malayi	Glycosyl hydrolases family 31 protein	0.034	0.1891	0.3745
Trichomonas vaginalis	glutaminase, putative	0.0309	0.1706	1
Brugia malayi	Probable ClpP-like protease	0.0081	0.0342	0.0641
Toxoplasma gondii	thioredoxin reductase	0.0049	0.0149	0.397
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0125	0.0602	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0321	0.1775	0.3514
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0125	0.0602	1
Trichomonas vaginalis	ap endonuclease, putative	0.006	0.0215	0.126
Schistosoma mansoni	vesicular acetylcholine transporter	0.0517	0.295	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0216	0.0624
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.0149	0.0254
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.006	0.0215	0.0386
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0112	0.0527	0.8342
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0125	0.0602	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0081	0.0342	0.1056
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0154	0.012
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0517	0.295	0.2926
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	0.0853
Trypanosoma brucei	glucosidase, putative	0.0075	0.0306	0.0568
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	1
Onchocerca volvulus		0.0157	0.0797	0.2646
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0028	0.0022	0.0045
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0081	0.0342	0.5513
Plasmodium falciparum	glutathione reductase	0.0049	0.0149	0.397
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0154	0.041
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0028	0.0022	0.0045
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0081	0.0342	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0028	0.0022	0.0131
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0517	0.295	0.5869
Leishmania major	glycosyl hydrolase-like protein	0.0028	0.0022	0.0045
Trichomonas vaginalis	alpha-glucosidase, putative	0.0075	0.0306	0.1794
Onchocerca volvulus		0.0197	0.1032	0.3448
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0517	0.295	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0081	0.0342	0.1056
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.006	0.0215	0.0429

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of trypsin-like activity of 20S proteasome in human erythrocytes using Boc-Leu-Arg-Arg-AMC as substrate by fluorescence assay	ChEMBL.	24946214

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: CHEMBL3287948

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1920821