TDR Targets

Basic information

Technical information

TDR Targets ID: 37561
Name: propan-2-yl 3-(6,7-dimethoxy-1-methyl-3-oxo-2 H-isoquinolin-4-yl)propanoate
MW: 333.379 | Formula: C18H23NO5
H donors: 1 H acceptors: 3 LogP: 3.31 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(CCC(=O)OC(C)C)c(O)nc(c2cc1OC)C
InChi: 1S/C18H23NO5/c1-10(2)24-17(20)7-6-12-14-9-16(23-5)15(22-4)8-13(14)11(3)19-18(12)21/h8-10H,6-7H2,1-5H3,(H,19,21)
InChiKey: QVGHBZUDIJFJGG-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

isopropyl 3-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)propanoate
3-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)propanoic acid isopropyl ester
3-(3-keto-6,7-dimethoxy-1-methyl-2H-isoquinolin-4-yl)propionic acid isopropyl ester

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
Echinococcus granulosus	calcium transporting atpase	0.0285	0.1394	0.1386
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0177	0.0169
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0017	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0363	0.0363
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.0213	0.0077
Loa Loa (eye worm)	calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0182	0.0805	0.0805
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0295	0.0286
Loa Loa (eye worm)	hypothetical protein	0.1802	1	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0285	0.1394	0.4494
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0122	0.0122
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0285	0.1394	0.424
Schistosoma mansoni	ATPase	0.0259	0.1244	0.1122
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0259	0.1244	0.2839
Toxoplasma gondii	P-type ATPase4, putative	0.0285	0.1394	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0285	0.1394	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha-3 chain, putative	0.0141	0.0576	0.1427
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.0064	0.0137	0.0441
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0286	0.1399	0.2305
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0259	0.1244	0.8807
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0259	0.1244	0.8807
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0285	0.1394	0.1274
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0063	0.0063
Echinococcus granulosus	nervana 2	0.1802	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0295	0.0295
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Echinococcus granulosus	nervana 2	0.1421	0.7835	0.7833
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.1421	0.7835	0.7833
Leishmania major	calcium-translocating P-type ATPase	0.0259	0.1244	0.8807
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0285	0.1394	1
Leishmania major	P-type ATPase, putative	0.0285	0.1394	1
Schistosoma mansoni	ATPase	0.0259	0.1244	0.1122
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Loa Loa (eye worm)	hypothetical protein	0.1802	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0177	0.0571
Leishmania major	P-type H -ATPase, putative	0.0141	0.0576	0.3494
Echinococcus multilocularis	phospholipid transporting ATPase IF	0.0064	0.0137	0.0128
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0751	0.4036	0.3953
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0805	0.0805
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1802	1	1
Echinococcus granulosus	phospholipid transporting atpase ih	0.0064	0.0137	0.0128
Brugia malayi	E1-E2 ATPase family protein	0.0168	0.0726	0.1798
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0064	0.0137	0.0441
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.0144	0.0592	0.1535
Loa Loa (eye worm)	sodium potassium adenosine triphosphatase	0.0141	0.0576	0.0576
Trypanosoma cruzi	plasma-membrane proton-efflux P-type ATPase, putative	0.0141	0.0576	0.3494
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0259	0.1244	0.401
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0285	0.1394	0.4494
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0295	0.0286
Echinococcus multilocularis	nervana 2	0.1421	0.7835	0.7833
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.1802	1	1
Brugia malayi	calcium ATPase	0.0141	0.0576	0.1427
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0285	0.1394	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0295	0.0286
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Echinococcus granulosus	nervana 2	0.1802	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Echinococcus multilocularis	phospholipid transporting atpase ih phospholipid transporting atpase if	0.0064	0.0137	0.0128
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0259	0.1244	0.401
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.401
Loa Loa (eye worm)	hypothetical protein	0.0466	0.2416	0.2416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0295	0.016
Echinococcus multilocularis	nervana 2	0.1802	1	1
Echinococcus multilocularis	nervana 2	0.1802	1	1
Onchocerca volvulus		0.1421	0.7835	0.7835
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0285	0.1394	0.1274
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.0064	0.0137	0.0441
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0177	0.0169
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.1106	0.6054
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0144	0.0592	0.1466
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0259	0.1244	0.8807
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0751	0.4036	0.4031
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0259	0.1244	0.8807
Entamoeba histolytica	plasma membrane calcium-transporting ATPase 1, putative	0.0118	0.0442	0.1029
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0285	0.1394	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1421	0.7835	0.7833
Schistosoma mansoni	chromobox protein	0.0071	0.0177	0.0041
Loa Loa (eye worm)	phospholipid-transporting ATPase ID	0.0064	0.0137	0.0137
Giardia lamblia	Fructose-bisphosphate aldolase	0.0586	0.3102	0.7604
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0285	0.1394	0.1386
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.0064	0.0137	0.0441
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Brugia malayi	Heterochromatin protein 1	0.0071	0.0177	0.0439
Trichomonas vaginalis	ATPase, class VI, type 11C, putative	0.0064	0.0137	0.0441
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.401
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0017	0.0055
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0064	0.0137	0.0441
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0259	0.1244	0.401
Echinococcus multilocularis	phospholipid transporting ATPase IA	0.0064	0.0137	0.0128
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0295	0.016
Trypanosoma cruzi	calcium-translocating P-type ATPase, putative	0.0141	0.0576	0.3494
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.1802	1	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0647	0.3447	0.854
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0285	0.1394	0.1386
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0285	0.1394	0.1274
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0141	0.0576	0.1857
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0285	0.1394	0.2287
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.0177	0.0177
Echinococcus granulosus	phospholipid transporting ATPase IF	0.0064	0.0137	0.0128
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0259	0.1244	0.8807
Trypanosoma cruzi	calcium-translocating P-type ATPase, putative	0.0118	0.0442	0.2427
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0285	0.1394	0.1386
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.1421	0.7835	0.7805
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0141	0.0576	0.3494
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Leishmania major	calcium-transporting ATPase, putative	0.0285	0.1394	1
Echinococcus granulosus	nervana 2	0.1421	0.7835	0.7833
Loa Loa (eye worm)	hypothetical protein	0.0259	0.1244	0.1244
Echinococcus granulosus	chromobox protein 1	0.0071	0.0177	0.0169
Onchocerca volvulus		0.1802	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0017	0.0017
Brugia malayi	Na,K-ATPase alpha subunit	0.0751	0.4036	1
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0751	0.4036	0.3953
Brugia malayi	jmjC domain containing protein	0.0097	0.0327	0.0809
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.1802	1	1
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0259	0.1244	0.2839
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0285	0.1394	0.1274
Schistosoma mansoni	transmemberane protein	0.1802	1	1
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0285	0.1394	0.1386
Echinococcus multilocularis	nervana 2	0.1421	0.7835	0.7833
Loa Loa (eye worm)	E1-E2 ATPase	0.0141	0.0576	0.0576
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0064	0.0137	0.0441
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0259	0.1244	0.8807
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0285	0.1394	0.1386
Loa Loa (eye worm)	hypothetical protein	0.0751	0.4036	0.4036
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0285	0.1394	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0751	0.4036	0.4036
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.1421	0.7835	0.7805
Onchocerca volvulus		0.0725	0.3886	0.3886
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0363	0.0363
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0259	0.1244	0.8807
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.0064	0.0137	0.0441
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.0064	0.0137	0.0441
Brugia malayi	Membrane calcium atpase protein 3	0.0285	0.1394	0.3453
Plasmodium vivax	P-type ATPase4, putative	0.0285	0.1394	1
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0285	0.1394	0.3453
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0259	0.1244	0.8167
Trypanosoma brucei	calcium-transporting ATPase, putative	0.0182	0.0805	0.5314
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0295	0.073
Loa Loa (eye worm)	hypothetical protein	0.0503	0.2629	0.2629
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Echinococcus multilocularis	calcium transporting atpase	0.0285	0.1394	0.1386
Treponema pallidum	fructose-bisphosphate aldolase	0.0586	0.3102	0.5
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0259	0.1244	0.8807
Schistosoma mansoni	chromobox protein	0.0071	0.0177	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0583	0.3084	0.3084
Trypanosoma brucei	P-type H+-ATPase, putative	0.0141	0.0576	0.3494
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.3734
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0295	0.0286
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.3734
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0586	0.3102	1
Plasmodium vivax	calcium-transporting ATPase, putative	0.0285	0.1394	1
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0751	0.4036	1
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0141	0.0576	0.3494
Loa Loa (eye worm)	transbilayer Amphipath transporters family member	0.0064	0.0137	0.0137
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.0182	0.0805	0.1994
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0295	0.016
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0285	0.1394	0.1386
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.0327	0.0318
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0647	0.3447	0.3447
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.0327	0.0318
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0177	0.0571
Trypanosoma brucei	P-type H+-ATPase, putative	0.0141	0.0576	0.3494
Brugia malayi	calcium ATPase	0.0144	0.0592	0.1466
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0621	0.3297	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0259	0.1244	0.401
Echinococcus granulosus	chromobox protein 1	0.0071	0.0177	0.0169
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0285	0.1394	0.1274
Trichomonas vaginalis	ATPase, class VI, type 11C, putative	0.0064	0.0137	0.0441
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0286	0.1399	1
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0141	0.0576	0.3494
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0285	0.1394	1
Leishmania major	calcium motive p-type ATPase, putative	0.0285	0.1394	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0586	0.3102	1
Loa Loa (eye worm)	calcium ATPase	0.0144	0.0592	0.0592
Trypanosoma cruzi	calcium-transporting ATPase, putative	0.0182	0.0805	0.5314
Plasmodium falciparum	calcium-transporting ATPase	0.0285	0.1394	1
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0751	0.4036	0.4031
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0725	0.3886	1
Brugia malayi	phospholipid-translocating P-type ATPase, flippase family protein	0.0064	0.0137	0.0339
Echinococcus granulosus	phospholipid transporting ATPase IA	0.0064	0.0137	0.0128
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0285	0.1394	0.1386
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0576	0.0576
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.1802	1	1
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0259	0.1244	0.1236
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.1802	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0586	0.3102	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.401
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.1802	1	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0285	0.1394	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.401
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0259	0.1244	0.3734
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.0168	0.0726	0.1987
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0285	0.1394	0.1386
Leishmania major	P-type H -ATPase, putative	0.0141	0.0576	0.3494
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0259	0.1244	0.1236

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -6 %	Percent change in mean arterial blood pressure (MAP) in anesthetized open chest dogs iv administration at 1.875 mg/kg	ChEMBL.	3385731
Change (functional)	= 3 %	Percent change in heart rate (HR) in anesthetized open chest dogs after a iv dose of 1.875 mg/kg	ChEMBL.	3385731
Increase (functional)	= 15 %	Percent change in left ventricular pressure (dP/dtmax) in anesthetized dog after iv administration at 1.875 mg/kg	ChEMBL.	3385731
Increase (functional)	= 22 %	Percent increase in contractile force (CF) in anesthetized open-chest dogs iv administration of 1.875 mg/kg	ChEMBL.	3385731

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: CHEMBL29826
PubChem: 14067823

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 37561