TDR Targets

Basic information

Technical information

TDR Targets ID: 1400894
Name: 3-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl )-N-(phenylmethyl)propanamide
MW: 397.491 | Formula: C21H23N3O3S
H donors: 1 H acceptors: 3 LogP: 3.15 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc2c(c1)sc(n2)N(C(=O)CCNC(=O)C)Cc1ccccc1
InChi: 1S/C21H23N3O3S/c1-3-27-17-9-10-18-19(13-17)28-21(23-18)24(14-16-7-5-4-6-8-16)20(26)11-12-22-15(2)25/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,25)
InChiKey: KIWBWXGCAYYMEZ-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

3-acetamido-N-(benzyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propionamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0748	0.2221
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0177	0.284	0.2818
Schistosoma mansoni	phosphoglycerate kinase	0.0177	0.284	0.2832
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0584	0.0573
Leishmania major	DNA polymerase eta, putative	0.0033	0.0257	0.0227
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.1346	0.1337
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.1063	0.1053
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0206	0.0196
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0227	0.0216
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0748	0.1517
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.1346	0.1346
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0091	0.008
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.003	0.0019
Loa Loa (eye worm)	glutaminase	0.0285	0.4761	0.4761
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.1063	0.1053
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0177	0.284	0.2818
Mycobacterium ulcerans	glutaminase	0.0285	0.4761	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Onchocerca volvulus		0.0247	0.4082	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1063	0.0927
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1063	0.2183
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0177	0.284	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.034	0.0329
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.003	0.003
Giardia lamblia	Phosphoglycerate kinase	0.0177	0.284	0.2818
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.0783	0.0772
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0485	0.0485
Echinococcus granulosus	histone lysine methyltransferase setb	0.0049	0.0544	0.0534
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.05	0.0471
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.1346	0.2904
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.003	0.0019
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.1346	0.132
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0177	0.284	0.2818
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0177	0.284	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0011	0.0011
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0227	0.0216
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.1346	0.132
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0746	0.0746
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.4082	0.4064
Schistosoma mansoni	hypothetical protein	0.0022	0.0055	0.0044
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.003	0.0019
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0485	0.0475
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0177	0.284	1
Brugia malayi	Pre-SET motif family protein	0.0217	0.3546	0.3539
Brugia malayi	glutaminase DH11.1	0.0285	0.4761	0.4755
Trypanosoma brucei	polo-like protein kinase	0.0094	0.1346	0.132
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0748	0.0738
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0748	0.072
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.1346	0.132
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.1063	0.1053
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0584	0.0573
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0746	0.0736
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.1346	0.1337
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.1063	0.0927
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1063	0.3393
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0055	0.0055
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.0584	0.1969
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0748	0.0738
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0748	0.2554
Plasmodium falciparum	phosphoglycerate kinase	0.0177	0.284	0.2731
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0485	0.0475
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.1346	0.1337
Brugia malayi	Pre-SET motif family protein	0.0031	0.0227	0.0216
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1063	0.1063
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0746	0.0736
Leishmania major	DNA polymerase eta, putative	0.0047	0.0505	0.0476
Echinococcus multilocularis	zinc finger protein	0.002	0.0036	0.0024
Trypanosoma cruzi	DNA polymerase eta, putative	0.0033	0.0257	0.0227
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0227	0.0216
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.0584	0.1969
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.05	0.0471
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.0544	0.0534
Trypanosoma brucei	phosphoglycerate kinase	0.0177	0.284	0.2818
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.003	0.0019
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0091	0.008
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0748	0.0738
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0748	0.1517
Trypanosoma cruzi	DNA polymerase eta, putative	0.0047	0.0505	0.0476
Loa Loa (eye worm)	hypothetical protein	0.006	0.0746	0.0746
Trichomonas vaginalis	glutaminase, putative	0.0285	0.4761	0.4745
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0065	0.0834	0.0806
Plasmodium vivax	SET domain protein, putative	0.0031	0.0227	0.0077
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Brugia malayi	Phosphoglycerate kinase	0.0177	0.284	0.2832
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0091	0.008
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.003	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0544	0.0544
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0065	0.0834	0.0806
Schistosoma mansoni	phosphoglycerate kinase	0.0177	0.284	0.2832
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.3546	0.3546
Echinococcus multilocularis	dna polymerase kappa	0.002	0.003	0.0019
Plasmodium vivax	phosphoglycerate kinase, putative	0.0177	0.284	0.2731
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0177	0.284	1
Brugia malayi	Probable ClpP-like protease	0.0078	0.1063	0.1053
Echinococcus granulosus	dna polymerase kappa	0.002	0.003	0.0019
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1063	0.3393
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0406	0.0406
Loa Loa (eye worm)	glutaminase 2	0.0285	0.4761	0.4761
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0748	0.0738
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0049	0.0544	0.0534
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0011	0.0011
Echinococcus granulosus	phosphoglycerate kinase 1	0.0177	0.284	0.2832
Giardia lamblia	Kinase, PLK	0.0094	0.1346	0.132
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0177	0.284	0.2818
Loa Loa (eye worm)	hypothetical protein	0.0042	0.043	0.043
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0227	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0465	0.0465
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0485	0.0475
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1063	0.3393
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0485	0.0475
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.1063	0.3393
Brugia malayi	Phosphoglycerate kinase	0.0065	0.0834	0.0824
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.0783	0.0772
Trypanosoma brucei	phosphoglycerate kinase	0.0065	0.0834	0.0806
Chlamydia trachomatis	phosphoglycerate kinase	0.0177	0.284	1
Schistosoma mansoni	glutaminase	0.0285	0.4761	0.4755
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0177	0.284	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.1346	0.1337
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0485	0.0475
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0177	0.284	0.2818
Echinococcus granulosus	zinc finger protein	0.002	0.0036	0.0024
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0177	0.284	0.2832
Trypanosoma brucei	DNA polymerase eta, putative	0.0047	0.0505	0.0476
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1063	0.2183
Brugia malayi	Bromodomain containing protein	0.0078	0.1068	0.1058
Schistosoma mansoni	bromodomain containing protein	0.0066	0.0849	0.0839
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.034	0.0329
Loa Loa (eye worm)	hypothetical protein	0.004	0.0386	0.0386
Brugia malayi	Bromodomain containing protein	0.004	0.0384	0.0373
Brugia malayi	ImpB/MucB/SamB family protein	0.0047	0.0505	0.0494
Brugia malayi	PHD-finger family protein	0.0026	0.0135	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0505	0.0505
Mycobacterium ulcerans	phosphoglycerate kinase	0.0177	0.284	0.5939
Echinococcus granulosus	dna polymerase eta	0.0047	0.0505	0.0494
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.0584	0.161
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0177	0.284	0.2818
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0988	0.0988
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0748	0.1517
Treponema pallidum	phosphoglycerate kinase	0.0177	0.284	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.284	0.284
Schistosoma mansoni	DNA polymerase eta	0.0047	0.0505	0.0494
Trichomonas vaginalis	N-myristoyl transferase, putative	0.038	0.6458	0.6447
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0485	0.0475
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0033	0.0257	0.0395
Echinococcus multilocularis	dna polymerase eta	0.0047	0.0505	0.0494
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.0544	0.0534
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.1346	0.132
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0485	0.0475
Schistosoma mansoni	hypothetical protein	0.0041	0.0406	0.0395
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0177	0.284	0.2818
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0485	0.0475
Schistosoma mansoni	kinase	0.0048	0.0522	0.0512
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0406	0.0395
Schistosoma mansoni	zinc finger protein	0.002	0.0036	0.0024
Trypanosoma brucei	phosphoglycerate kinase	0.0177	0.284	0.2818
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.1346	0.132

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.6891 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)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	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: CHEMBL1520903

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 1400894