TDR Targets

Basic information

Technical information

TDR Targets ID: 440186
Name: 7-methyl-6-phenylmethoxy-2,3,4,9-tetrahydropy rido[3,4-b]indol-1-one
MW: 306.358 | Formula: C19H18N2O2
H donors: 2 H acceptors: 1 LogP: 3.52 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc2[nH]c3c(c2cc1OCc1ccccc1)CCNC3=O
InChi: 1S/C19H18N2O2/c1-12-9-16-15(14-7-8-20-19(22)18(14)21-16)10-17(12)23-11-13-5-3-2-4-6-13/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)
InChiKey: DYTMNPUOZGPWQA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

6-benzyloxy-7-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
6-benzoxy-7-methyl-2,3,4,9-tetrahydro-$b-carbolin-1-one
7-methyl-6-(phenylmethoxy)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
6-(benzyloxy)-7-methyl-2,3,4,9-tetrahydro-$b-carbolin-1-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Metabotropic glutamate receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095

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
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1312	0.1312
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0088	0.0585	0.0585
Echinococcus multilocularis	N chimaerin	0.0062	0.0197	0.0077
Brugia malayi	Hr1 repeat family protein	0.0088	0.0585	0.2075
Echinococcus granulosus	Rac GTPase activating protein 1	0.0062	0.0197	0.0077
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0136	0.1312	0.3272
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0088	0.0585	0.1189
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0088	0.0585	0.1189
Schistosoma mansoni	protein kinase C mu	0.0064	0.0226	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Schistosoma mansoni	serine/threonine protein kinase	0.0291	0.3659	1
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Echinococcus multilocularis	serine threonine protein kinase	0.0229	0.2723	0.7317
Echinococcus granulosus	N chimaerin	0.0062	0.0197	0.0077
Brugia malayi	Ras association domain family 1 isoform A	0.0062	0.0197	0.07
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0168	0.1798	0.4664
Brugia malayi	Protein kinase domain containing protein	0.0088	0.0585	0.2075
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0068	0.0285	0.0327
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0062	0.0197	0.0077
Schistosoma mansoni	unc-13 (munc13)	0.0068	0.0285	0.0516
Entamoeba histolytica	protein kinase, putative	0.0088	0.0585	1
Echinococcus granulosus	protein kinase c eta type	0.0062	0.0197	0.0077
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0064	0.0226	0.0226
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0062	0.0197	0.0077
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0088	0.0585	0.1189
Brugia malayi	C1-like domain containing protein	0.0064	0.0226	0.0801
Loa Loa (eye worm)	hypothetical protein	0.006	0.0171	0.0171
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0062	0.0197	0.0077
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0062	0.0197	0.0197
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0226	0.0351
Schistosoma mansoni	serine/threonine protein kinase	0.0291	0.3659	1
Echinococcus granulosus	protein kinase c epsilon type	0.0236	0.2821	0.7597
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0585	0.1361
Echinococcus granulosus	RNA directed DNA polymerase	0.0136	0.1312	0.3272
Loa Loa (eye worm)	raf kinase	0.0062	0.0197	0.0197
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0585	0.1361
Entamoeba histolytica	protein kinase, putative	0.0088	0.0585	1
Echinococcus multilocularis	protein kinase c eta type	0.0062	0.0197	0.0077
Schistosoma mansoni	rac gtpase activating protein	0.0062	0.0197	0.0271
Echinococcus granulosus	NDR protein kinase	0.0088	0.0585	0.1189
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0088	0.0585	0.1189
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0064	0.0226	0.0159
Echinococcus granulosus	raf serine:threonine protein kinase	0.0062	0.0197	0.0077
Brugia malayi	diacylglycerol kinase	0.0062	0.0197	0.07
Echinococcus granulosus	Diacylglycerol kinase theta	0.0062	0.0197	0.0077
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0088	0.0585	0.1189
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0088	0.0585	0.0585
Schistosoma mansoni	unc-13 (munc13)	0.0068	0.0285	0.0516
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0064	0.0226	0.0159
Toxoplasma gondii	AGC kinase	0.0088	0.0585	1
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0088	0.0585	0.0585
Entamoeba histolytica	protein kinase, putative	0.0088	0.0585	1
Brugia malayi	protein kinase C II.	0.0236	0.2821	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0062	0.0197	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0088	0.0585	0.0585
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0088	0.0585	0.1189
Echinococcus granulosus	serine:threonine protein kinase N2	0.0082	0.0503	0.0952
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0143	0.1428	0.1428
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0082	0.0503	0.7867
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Echinococcus multilocularis	unc 13 (munc13)	0.0068	0.0285	0.0327
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0068	0.0285	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0623	0.8676	0.8676
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0291	0.3659	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Echinococcus multilocularis	protein kinase c iota type	0.015	0.1521	0.3872
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0062	0.0197	0.0077
Brugia malayi	RhoGAP domain containing protein	0.0062	0.0197	0.07
Loa Loa (eye worm)	hypothetical protein	0.0623	0.8676	0.8676
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0088	0.0585	0.1189
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0064	0.0226	0.0226
Brugia malayi	RhoGAP domain containing protein	0.0062	0.0197	0.07
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0064	0.0226	0.0801
Schistosoma mansoni	atypical protein kinase C	0.015	0.1521	0.3991
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0236	0.2821	0.7597
Brugia malayi	Variant SH3 domain containing protein	0.0062	0.0197	0.07
Echinococcus multilocularis	RNA directed DNA polymerase	0.0136	0.1312	0.3272
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0088	0.0585	0.0585
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0088	0.0585	0.1189
Schistosoma mansoni	protein kinase C mu	0.0062	0.0197	0.0271
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0088	0.0585	0.5
Brugia malayi	Pleckstrin Homology Domain	0.0062	0.0197	0.07
Echinococcus granulosus	protein kinase c iota type	0.015	0.1521	0.3872
Entamoeba histolytica	protein kinase, putative	0.0088	0.0585	1
Brugia malayi	Protein kinase domain containing protein	0.0064	0.0226	0.0801
Echinococcus granulosus	protein kinase C gamma type	0.0229	0.2723	0.7317
Echinococcus granulosus	Protein kinase C brain isozyme	0.0291	0.3659	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0062	0.0197	0.0271
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0585	0.1361
Brugia malayi	protein kinase C3,putative	0.0064	0.0226	0.0801
Schistosoma mansoni	diacylglycerol kinase theta	0.0062	0.0197	0.0271
Schistosoma mansoni	vav2	0.0062	0.0197	0.0271
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0062	0.0197	0.0197
Onchocerca volvulus		0.0623	0.8676	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0088	0.0585	0.2075
Schistosoma mansoni	hypothetical protein	0.0062	0.0197	0.0271
Echinococcus multilocularis	myotubularin protein 13	0.0062	0.0197	0.0077
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0062	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0685	0.9612	0.9612
Echinococcus granulosus	serine:threonine protein kinase N2	0.0088	0.0585	0.1189
Brugia malayi	RhoGEF domain containing protein	0.0062	0.0197	0.07
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0062	0.0197	0.0197
Echinococcus granulosus	unc 13 munc13	0.0068	0.0285	0.0327
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0585	0.1361
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0236	0.2821	0.2821
Brugia malayi	Protein kinase domain containing protein	0.0088	0.0585	0.2075
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0226	0.0351
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Echinococcus granulosus	myotubularin protein 13	0.0062	0.0197	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0623	0.8676	0.8676
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Schistosoma mansoni	serine/threonine protein kinase	0.0236	0.2821	0.7644
Brugia malayi	Protein kinase c protein 2	0.0205	0.2364	0.838
Brugia malayi	Protein kinase domain containing protein	0.0088	0.0585	0.2075
Brugia malayi	diacylglycerol kinase	0.0062	0.0197	0.07
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0088	0.0585	0.0585
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0197	0.0271
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0088	0.0585	0.0585
Trichomonas vaginalis	AGC family protein kinase	0.0088	0.0585	1
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0062	0.0197	0.0077
Onchocerca volvulus		0.0068	0.0285	0.0103
Schistosoma mansoni	protein kinase C	0.0068	0.0285	0.0516
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0062	0.0197	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0285	0.0285
Schistosoma mansoni	serine/threonine kinase	0.0088	0.0585	0.1361
Loa Loa (eye worm)	hypothetical protein	0.0198	0.2248	0.2248

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Reduction of inflammatory pain in late phase of formalin-induced mouse at 10 mg/kg, po	ChEMBL.	17276684
Activity (ADMET)		Reduction of inflammatory pain in early phase of formalin-induced mouse at 30 mg/kg, po	ChEMBL.	17276684
Activity (ADMET)		Reduction of inflammatory pain in late phase of formalin-induced mouse at 30 mg/kg, po	ChEMBL.	17276684
Activity (ADMET)	0	Reduction of inflammatory pain in late phase of formalin-induced mouse at 30 mg/kg, po	ChEMBL.	17276684
Activity (ADMET)	0	Reduction of inflammatory pain in late phase of formalin-induced mouse at 10 mg/kg, po	ChEMBL.	17276684
Activity (ADMET)	0	Reduction of inflammatory pain in early phase of formalin-induced mouse at 30 mg/kg, po	ChEMBL.	17276684
Cmax (ADMET)	= 264 ng/ml	Cmax in rat	ChEMBL.	17276684
F (ADMET)	= 36 %	Oral bioavailability in rat	ChEMBL.	17276684
IC50 (functional)	= 167 nM	Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay	ChEMBL.	17276684
IC50 (functional)	= 167 nM	Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay	ChEMBL.	17276684
Ratio (ADMET)	= 6.1	Ratio of drug level in rat from plasma to brain at 3 mg/kg, iv after 1 hr	ChEMBL.	17276684

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: CHEMBL396712
PubChem: 16739288

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 440186