TDR Targets

Basic information

Technical information

TDR Targets ID: 1252939
Name: 2-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihyd ro-1H-isoquinolin-1-yl]-5-methylcyclohexane-1 ,3-dione
MW: 393.861 | Formula: C20H24ClNO5
H donors: 0 H acceptors: 3 LogP: 2.08 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ClCC(=O)N1CCc2c(C1C1C(=O)CC(CC1=O)C)cc(c(c2)OC)OC
InChi: 1S/C20H24ClNO5/c1-11-6-14(23)19(15(24)7-11)20-13-9-17(27-3)16(26-2)8-12(13)4-5-22(20)18(25)10-21/h8-9,11,19-20H,4-7,10H2,1-3H3
InChiKey: FIUXBGOBUVXMRB-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-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-dione
2-[2-(2-chloro-1-oxoethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylcyclohexane-1,3-dione
2-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-quinone
2-[2-(2-chloroethanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-dione
2-[2-(2-Chloro-acetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-dione
MLS000332553
SMR000221742
STOCK1S-12229

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutaminase	Starlite/ChEMBL	No references
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Get druggable targets OG5_131639	All targets in OG5_131639
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245
Candida albicans	fructose-bisphosphate aldolase	Get druggable targets OG5_131639	All targets in OG5_131639
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Get druggable targets OG5_131639	All targets in OG5_131639
Candida albicans	fructose-bisphosphate aldolase	Get druggable targets OG5_131639	All targets in OG5_131639
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Get druggable targets OG5_131639	All targets in OG5_131639

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	CAMK family protein kinase	0.0114	0.1314	0.2411
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2635	0.3684
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.1314	0.4658
Brugia malayi	prolyl oligopeptidase family protein	0.0045	0.0441	0.0617
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0797	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0172	0.2055	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0045	0.0441	0.0617
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.1314	0.1837
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0441	0.0617
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0114	0.1314	0.1837
Brugia malayi	N-terminal motif family protein	0.0218	0.2635	0.3684
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0045	0.0441	0.0617
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0193	0.2314	1
Toxoplasma gondii	hypothetical protein	0.0045	0.0441	0.0563
Giardia lamblia	Kinase, PLK	0.0114	0.1314	0.5405
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0114	0.1314	0.4658
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0193	0.2314	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0573	0.7152	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0172	0.2055	1
Brugia malayi	hypothetical protein	0.0147	0.1736	0.2428
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.0627	0.7835	0.7735
Brugia malayi	prolyl oligopeptidase family protein	0.0573	0.7152	1
Schistosoma mansoni	kinase	0.0058	0.0601	0.084
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0193	0.2314	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Echinococcus granulosus	prolyl endopeptidase	0.0045	0.0441	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1736	0.2428
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0581	0.0387
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0045	0.0441	0.0617
Echinococcus granulosus	acylamino acid releasing enzyme	0.0045	0.0441	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0441	0.0617
Mycobacterium leprae	Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0627	0.7835	0.7735
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0573	0.7152	1
Plasmodium falciparum	peptidase, putative	0.0045	0.0441	0.5
Brugia malayi	prolyl oligopeptidase family protein	0.0045	0.0441	0.0617
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0045	0.0441	0.0617
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Brugia malayi	prolyl oligopeptidase family protein	0.0045	0.0441	0.0617
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0114	0.1314	0.1837
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Brugia malayi	glutaminase DH11.1	0.033	0.406	0.5676
Schistosoma mansoni	glutaminase	0.033	0.406	0.5676
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Toxoplasma gondii	prolyl endopeptidase	0.0045	0.0441	0.0563
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0193	0.2314	1
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0193	0.2314	0.3236
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0114	0.1314	0.1837
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0045	0.0441	0.0563
Plasmodium vivax	hypothetical protein, conserved	0.0045	0.0441	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0114	0.1314	0.5405
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0114	0.1314	0.1837
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0193	0.2314	0.3236
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0045	0.0441	0.0617
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0193	0.2314	0.3236
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0573	0.7152	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Treponema pallidum	fructose-bisphosphate aldolase	0.0172	0.2055	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0172	0.2055	0.446
Mycobacterium ulcerans	glutaminase	0.033	0.406	0.3786
Toxoplasma gondii	pantoate-beta-alanine ligase	0.0627	0.7835	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0045	0.0441	0.0617
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0172	0.2055	1
Loa Loa (eye worm)	glutaminase	0.033	0.406	0.5676
Trichomonas vaginalis	glutaminase, putative	0.033	0.406	1
Trichomonas vaginalis	CAMK family protein kinase	0.0056	0.0581	0.0387
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Trypanosoma cruzi	polo-like protein kinase, putative	0.0114	0.1314	0.4658
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.1314	0.2411
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0627	0.7835	0.7735
Echinococcus multilocularis	prolyl endopeptidase	0.0045	0.0441	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0441	0.0617
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0797	1	1
Trypanosoma brucei	polo-like protein kinase	0.0114	0.1314	0.4658
Loa Loa (eye worm)	glutaminase 2	0.033	0.406	0.5676
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0573	0.7152	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0193	0.2314	0.2954
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0573	0.7152	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0045	0.0441	0.0617
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.2635	0.3684
Brugia malayi	serine/threonine-protein kinase plk-2	0.0114	0.1314	0.1837
Brugia malayi	prolyl oligopeptidase family protein	0.0193	0.2314	0.3236
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0193	0.2314	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 9.992 uM	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	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 the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled 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)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1322053

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 1252939