TDR Targets

Basic information

Technical information

TDR Targets ID: 1437070
Name: 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-o ctahydroisoquinolin-2-yl]-2-oxoethoxy]-4-meth ylchromen-2-one
MW: 371.427 | Formula: C21H25NO5
H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)cc2C
InChi: 1S/C21H25NO5/c1-14-10-20(24)27-18-11-16(5-6-17(14)18)26-13-19(23)22-9-8-21(25)7-3-2-4-15(21)12-22/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3/t15-,21-/m0/s1
InChiKey: NSGJNGNQTQMOBX-BTYIYWSLSA-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

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxo-ethoxy]-4-methyl-chromen-2-one
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methyl-2-chromenone
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-keto-ethoxy]-4-methyl-coumarin
ZINC04073185
STOCK1N-47666

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1034	0.3102	0.773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1034	0.3102	0.773
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0644	0.1543	0.1543
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.3419	0.852
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0492	0.0937	0.2336
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1113	0.3419	0.852
Loa Loa (eye worm)	phosphatidylinositol 3	0.1262	0.4013	0.8703
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1262	0.4013	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.0423	0.0917
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.041	0.0609	0.0609
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0491	0.0934	0.2731
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0754	0.1984	0.5804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0856	0.2389	0.5954
Loa Loa (eye worm)	phosphatidylinositol 3	0.1412	0.4611	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0521	0.1051	0.2385
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1262	0.4013	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1113	0.3419	0.3419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0856	0.2389	0.5954
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0444	0.0746	0.0746
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0724	0.1865	0.4646
Entamoeba histolytica	protein kinase rad3, putative	0.0492	0.0937	0.2741
Loa Loa (eye worm)	phosphatidylinositol 3	0.1113	0.3419	0.7415
Loa Loa (eye worm)	hypothetical protein	0.0263	0.0021	0.0047
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1113	0.3419	0.852
Trichomonas vaginalis	conserved hypothetical protein	0.0546	0.1152	0.287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2705	0.6741
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0081	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1034	0.3103	0.7733
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1034	0.3102	0.773
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1034	0.3103	0.7733
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0955	0.2786	0.6943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0899	0.2561	0.6382
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1262	0.4013	1
Leishmania major	hypothetical protein, conserved	0.0275	0.0071	0.0177
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0492	0.0937	0.2336
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2761	1	1
Loa Loa (eye worm)	hypothetical protein	0.031	0.0208	0.0452
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0907	0.2594	0.6463
Entamoeba histolytica	hypothetical protein	0.0754	0.1984	0.5804
Toxoplasma gondii	FATC domain-containing protein	0.0492	0.0937	0.3101
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2706	0.6744
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.041	0.0609	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0492	0.0937	0.2033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1113	0.3419	0.3419
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1564	0.522	0.522
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.157	0.3912
Loa Loa (eye worm)	hypothetical protein	0.0644	0.1543	0.3346
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0907	0.2594	0.6463
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0856	0.2389	0.5954
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0492	0.0937	0.0937
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0258	0	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1113	0.3419	0.852
Loa Loa (eye worm)	hypothetical protein	0.0546	0.1152	0.2498
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.041	0.0609	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0406	0.0595	0.1289
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0671	0.165	0.4112
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.031	0.0208	0.0208
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0546	0.1152	0.3811
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.3419	0.852
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1014	0.3022	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0907	0.2594	0.2594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.157	0.3912
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1113	0.3419	0.852
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Schistosoma mansoni	hypothetical protein	0.0363	0.0423	0.0423
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.2761	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.075	0.1967	0.4902
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0673	0.166	0.4136
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.041	0.0609	0.1518
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.041	0.0609	0.0609
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0955	0.2786	0.6943
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1113	0.3419	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1113	0.3419	0.3419
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1564	0.522	0.522
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0258	0	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0907	0.2594	0.7585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0261	0.0016	0.0039
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.2761	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.031	0.0208	0.0519
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1564	0.522	0.522
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0724	0.1865	0.5453
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0907	0.2594	0.6463
Trichomonas vaginalis	conserved hypothetical protein	0.0363	0.0423	0.1054
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0907	0.2594	0.2594
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.041	0.0609	0.1781
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0492	0.0937	0.0937
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0856	0.2389	0.5954
Trypanosoma cruzi	target of rapamycin kinase 3	0.1034	0.3103	0.3103
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0492	0.0937	0.0937
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0856	0.2389	0.5954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2705	0.6741
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2706	0.6744
Loa Loa (eye worm)	hypothetical protein	0.0406	0.0595	0.1289
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2706	0.6744
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.157	0.3912
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.2761	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0899	0.2561	0.749
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1113	0.3419	0.3419
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0673	0.166	0.4136
Brugia malayi	FAT domain containing protein	0.0363	0.0423	0.0423
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0657	0.1597	0.1597
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0341	0.0333	0.0829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.3419	0.852
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2705	0.6741
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0907	0.2594	0.2594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1034	0.3102	0.773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0935	0.2706	0.6744
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0856	0.2389	0.5954
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2761	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.041	0.0609	0.1518
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0363	0.0423	0.0423
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0444	0.0746	0.0746
Giardia lamblia	GTOR	0.1113	0.3419	1
Echinococcus multilocularis	serine protein kinase ATM	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1034	0.3102	0.773
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0492	0.0937	0.2336
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.041	0.0609	0.1518
Trichomonas vaginalis	PIKK family atypical protein kinase	0.031	0.0208	0.0519
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.041	0.0609	0.1781
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1113	0.3419	0.3419
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1113	0.3419	0.3419
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0644	0.1543	0.1543
Echinococcus granulosus	serine protein kinase ATM	0.0492	0.0937	0.0937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1014	0.3022	0.7531
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0625	0.1469	0.366
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0363	0.0423	0.0423
Entamoeba histolytica	hypothetical protein	0.0492	0.0937	0.2741
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1113	0.3419	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0644	0.1543	0.1543

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0928 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 0.7079 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
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1591177

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 1437070