TDR Targets

Basic information

Technical information

TDR Targets ID: 1197413
Name: ethyl 3-[3-(2,6-dimethylmorpholin-4-yl)propan oylamino]-1H-indole-2-carboxylate
MW: 373.446 | Formula: C20H27N3O4
H donors: 2 H acceptors: 2 LogP: 2.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CCN1CC(C)OC(C1)C)cccc2
InChi: 1S/C20H27N3O4/c1-4-26-20(25)19-18(15-7-5-6-8-16(15)21-19)22-17(24)9-10-23-11-13(2)27-14(3)12-23/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,22,24)
InChiKey: NOQMFKKBBCLGAE-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

3-[[3-(2,6-dimethyl-4-morpholinyl)-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester
3-[3-(2,6-dimethylmorpholin-4-yl)propanoylamino]-1H-indole-2-carboxylic acid ethyl ester
SMR000147798
STOCK3S-55316
3-[3-(2,6-Dimethyl-morpholin-4-yl)-propionylamino]-1H-indole-2-carboxylic acid ethyl ester
MLS000556481

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0343	0.4313	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.02	0.2392	0.2392
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0726	0.1682
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0443	0.0443
Echinococcus granulosus	peptidase Clp S14 family	0.0057	0.0466	0.0466
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0443	0.0443
Echinococcus multilocularis	lysine specific demethylase 5A	0.0074	0.0695	0.0695
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0146	0.0339
Onchocerca volvulus		0.0263	0.3236	1
Schistosoma mansoni	hypothetical protein	0.0061	0.0522	0.0522
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0146	0.1669	0.3868
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0868	0.2012
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0146	0.0146
Brugia malayi	SET domain containing protein	0.0023	0.0016	0.0038
Brugia malayi	PHD-finger family protein	0.0028	0.0073	0.0168
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1529	0.3545
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1529	0.1529
Loa Loa (eye worm)	heterochromatin protein 1	0.0136	0.1529	0.3545
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.5
Echinococcus granulosus	chromobox protein 1	0.0136	0.1529	0.1529
Brugia malayi	Heterochromatin protein 1	0.0136	0.1529	0.3545
Loa Loa (eye worm)	PHD-finger family protein	0.0061	0.0522	0.1211
Brugia malayi	PHD-finger family protein	0.0061	0.0522	0.1211
Brugia malayi	jmjC domain containing protein	0.02	0.2392	0.5545
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1529	0.1529
Plasmodium vivax	macrophage migration inhibitory factor, putative	0.0343	0.4313	1
Plasmodium falciparum	macrophage migration inhibitory factor	0.0343	0.4313	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0237	0.0237
Echinococcus multilocularis	Chromobox protein 3	0.0022	0.000000018661	0.000000018661
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0337	0.0782
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0443	0.0443
Brugia malayi	jmjC domain containing protein	0.0076	0.0724	0.1678
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0726	0.1682
Leishmania major	macrophage migration inhibitory factor-like protein	0.0343	0.4313	0.5
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0061	0.0522	0.0522
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0057	0.0466	0.4744
Brugia malayi	hypothetical protein	0.0149	0.1704	0.3951
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0868	0.2012
Toxoplasma gondii	macrophage migration inhibitory factor, putative	0.0343	0.4313	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.5
Brugia malayi	Bromodomain containing protein	0.0064	0.0558	0.1293
Plasmodium falciparum	phd finger protein, putative	0.0061	0.0522	0.1211
Echinococcus multilocularis	jumonji domain containing protein	0.0085	0.0844	0.0844
Brugia malayi	chromobox protein homolog 3	0.0076	0.0726	0.1682
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0443	0.0443
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.013	0.013
Brugia malayi	CHD4 protein	0.0024	0.0029	0.0066
Schistosoma mansoni	chromobox protein	0.0136	0.1529	0.1529
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0522	0.1211
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0309	0.0716
Brugia malayi	Bromodomain containing protein	0.0043	0.0272	0.0631
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0055	0.0446	0.0446
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0592	0.0592
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0803	0.1863
Leishmania major	macrophage migration inhibitory factor-like protein	0.0343	0.4313	0.5
Plasmodium vivax	SET domain protein, putative	0.0033	0.0146	0.0339
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0057	0.0466	0.0466
Echinococcus multilocularis	microtubule associated protein 2	0.0766	1	1
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0024	0.0029	0.0029
Entamoeba histolytica	hypothetical protein	0.0036	0.0179	0.0415
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0803	0.1863
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0076	0.0724	0.0724
Loa Loa (eye worm)	hypothetical protein	0.006	0.0504	0.1169
Loa Loa (eye worm)	CHromoDomain protein family member	0.0024	0.0029	0.0066
Brugia malayi	Probable ClpP-like protease	0.0087	0.0868	0.2012
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0401	0.0401
Loa Loa (eye worm)	macrophage migration inhibitory factor	0.0343	0.4313	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0179	0.0415
Brugia malayi	Bm-MIF-1, identical	0.0343	0.4313	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0726	0.1682
Schistosoma mansoni	hypothetical protein	0.0036	0.0179	0.0179
Schistosoma mansoni	peptidase Clp (S14 family)	0.0087	0.0868	0.0868
Brugia malayi	Bromodomain containing protein	0.0083	0.082	0.1901
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.0401	0.0401
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0009	0.002
Onchocerca volvulus		0.0055	0.0446	0.1377
Loa Loa (eye worm)	jmjC domain-containing protein	0.0076	0.0724	0.1678
Echinococcus granulosus	chromobox protein 1	0.0136	0.1529	0.1529
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0057	0.0466	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0076	0.0726	0.2242
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0024	0.0029	0.0029
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.1344	0.3116
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0868	0.2012
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0024	0.0029	0.0029
Schistosoma mansoni	jumonji domain containing protein	0.0159	0.1839	0.1839
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0179	0.0179
Plasmodium vivax	hypothetical protein, conserved	0.0061	0.0522	0.1211
Echinococcus granulosus	jumonji domain containing protein	0.0085	0.0844	0.0844
Echinococcus granulosus	peregrin	0.0064	0.0558	0.0558
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0443	0.1027
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1109	0.2572
Schistosoma mansoni	chromobox protein	0.0136	0.1529	0.1529
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.003	0.0103	0.0239
Giardia lamblia	Macrophage migration inhibitory factor	0.0343	0.4313	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0179	0.0415
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0076	0.0724	0.0724
Schistosoma mansoni	bromodomain containing protein	0.007	0.0645	0.0645
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0426	0.0988
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0401	0.0929
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.003	0.0103	0.0239
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	1
Onchocerca volvulus		0.0149	0.1704	0.5267
Onchocerca volvulus		0.0022	0.000000018661	0.000000057667
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.2807	0.6507
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0037	0.0037
Brugia malayi	F/Y-rich N-terminus family protein	0.0023	0.0014	0.0033
Trichomonas vaginalis	macrophage migration inhibitory factor, mif, putative	0.0343	0.4313	1
Brugia malayi	Pre-SET motif family protein	0.0033	0.0146	0.0339
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0087	0.0868	0.2012
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0146	0.0146
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0443	0.1027
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.02	0.2392	0.2392
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0037	0.0037
Brugia malayi	MH2 domain containing protein	0.0122	0.1344	0.3116
Echinococcus granulosus	PHD finger protein rhinoceros	0.0061	0.0522	0.0522
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0057	0.0466	0.5
Schistosoma mansoni	hypothetical protein	0.0023	0.0009	0.0009
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0087	0.0868	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.0401	0.0401
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0443	0.0443
Brugia malayi	hypothetical protein	0.0036	0.0179	0.0415
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.1344	0.3116
Toxoplasma gondii	hypothetical protein	0.003	0.0103	0.0239
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1529	0.3545
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0426	0.0988
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.3236	0.7502
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0061	0.0522	0.0522
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0087	0.0868	0.0868
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0443	0.0443
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0179	0.0179
Toxoplasma gondii	PHD-finger domain-containing protein	0.0061	0.0522	0.1211
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0443	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1704	0.3951
Onchocerca volvulus	Alhambra homolog	0.0061	0.0522	0.1614
Onchocerca volvulus		0.006	0.0504	0.1558
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0087	0.0868	0.0868
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0037	0.0037
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0273	0.0634
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.2012
Toxoplasma gondii	PHD-finger domain-containing protein	0.0061	0.0522	0.1211
Entamoeba histolytica	macrophage migration inhibitory factor-like protein	0.0343	0.4313	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0756	0.1753
Echinococcus granulosus	Chromobox protein 3	0.0022	0.000000018661	0.000000018661
Loa Loa (eye worm)	macrophage migration inhibitory factor 2	0.0146	0.1669	0.3868
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0592	0.0592
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0179	0.0179
Echinococcus multilocularis	peregrin	0.0064	0.0558	0.0558
Brugia malayi	Pre-SET motif family protein	0.0231	0.2807	0.6507
Entamoeba histolytica	hypothetical protein	0.0036	0.0179	0.0415
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0082	0.0803	0.2483
Loa Loa (eye worm)	jmjC domain-containing protein	0.0126	0.1397	0.324
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0868	0.5
Echinococcus granulosus	lysine specific demethylase 5A	0.0076	0.0724	0.0724
Schistosoma mansoni	microtubule-associated protein tau	0.0766	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0401	0.0401
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0237	0.0237

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1334015

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 1197413