TDR Targets

Basic information

Technical information

TDR Targets ID: 1290635
Name: (2-ethylamino-2-oxoethyl) 3-[(1,3,3-trimethyl -6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzo ate
MW: 422.538 | Formula: C21H30N2O5S
H donors: 1 H acceptors: 4 LogP: 3.16 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)COC(=O)c1cccc(c1)S(=O)(=O)N1CC2(CC1CC(C2)(C)C)C
InChi: 1S/C21H30N2O5S/c1-5-22-18(24)12-28-19(25)15-7-6-8-17(9-15)29(26,27)23-14-21(4)11-16(23)10-20(2,3)13-21/h6-9,16H,5,10-14H2,1-4H3,(H,22,24)
InChiKey: OGXLIUPUVFNLJA-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-ethylamino-2-oxo-ethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid (2-ethylamino-2-oxoethyl) ester
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid (2-ethylamino-2-keto-ethyl) ester
T5449759

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chromobox homolog 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Theileria parva	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus multilocularis	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Loa Loa (eye worm)	heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus		Get druggable targets OG5_129545	All targets in OG5_129545
Brugia malayi	Heterochromatin protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma japonicum	Chromobox protein homolog 5, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Trichomonas vaginalis	chromobox protein, putative	Get druggable targets OG5_129545	All targets in OG5_129545
Onchocerca volvulus	Heterochromatin protein 1 homolog	Get druggable targets OG5_129545	All targets in OG5_129545
Echinococcus granulosus	chromobox protein 1	Get druggable targets OG5_129545	All targets in OG5_129545
Schistosoma mansoni	chromobox protein	Get druggable targets OG5_129545	All targets in OG5_129545
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129545	All targets in OG5_129545

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
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0432	0.0502
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.3422	0.3409
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0807	0.0789
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.2004	0.1988
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0807	0.0789
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.3422	0.3422
Schistosoma mansoni	hypothetical protein	0.0035	0.0357	0.0338
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Schistosoma mansoni	hypothetical protein	0.003	0.0172	0.0153
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0833	0.0815
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0038	0.0468	0.0546
Giardia lamblia	Kinase, PLK	0.0098	0.2935	1
Brugia malayi	PHD-finger family protein	0.003	0.0172	0.0153
Echinococcus multilocularis	lysosomal alpha glucosidase	0.017	0.5832	0.7082
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.236	0.236
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0432	0.0432
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0917	0.064
Echinococcus granulosus	geminin	0.017	0.5859	0.7115
Schistosoma mansoni	alpha glucosidase	0.0038	0.0468	0.0449
Echinococcus granulosus	chromobox protein 1	0.0084	0.236	0.2851
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0357	0.0411
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0038	0.0468	0.0177
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0357	0.0338
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0172	0.0153
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.236	0.2126
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2935	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0357	0.0357
Echinococcus granulosus	neutral alpha glucosidase AB	0.0038	0.0468	0.0546
Loa Loa (eye worm)	hypothetical protein	0.003	0.0172	0.0172
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.2935	0.3552
Echinococcus multilocularis	chromobox protein 1	0.0084	0.236	0.2851
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0655	0.0774
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0172	0.0186
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0807	0.0959
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0833	0.0815
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0432	0.0502
Echinococcus granulosus	peregrin	0.003	0.0172	0.0186
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0468	0.0177
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0442	0.0442
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0917	0.064
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0468	0.0177
Schistosoma mansoni	jumonji domain containing protein	0.0079	0.2148	0.2133
Brugia malayi	Heterochromatin protein 1	0.0084	0.236	0.2344
Schistosoma mansoni	hypothetical protein	0.0035	0.0357	0.0338
Schistosoma mansoni	alpha-glucosidase	0.0146	0.4872	0.4862
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0807	0.0789
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0807	0.0789
Brugia malayi	hypothetical protein	0.0228	0.8228	0.8224
Echinococcus granulosus	lysosomal alpha glucosidase	0.017	0.5832	0.7082
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0856	0.2869
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.2935	0.2935
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0172	0.0186
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.2935	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.2935	0.3552
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0856	0.0856
Schistosoma mansoni	hypothetical protein	0.017	0.5859	0.5851
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.2935	0.2921
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0172	0.5
Brugia malayi	jmjC domain containing protein	0.0037	0.0432	0.0413
Schistosoma mansoni	hypothetical protein	0.0047	0.0833	0.0815
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.1486	0.1486
Schistosoma mansoni	chromobox protein	0.0084	0.236	0.2344
Echinococcus granulosus	chromobox protein 1	0.0084	0.236	0.2851
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0856	0.0577
Schistosoma mansoni	hypothetical protein	0.0075	0.2004	0.1988
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.2935	0.2921
Schistosoma mansoni	hypothetical protein	0.017	0.5859	0.5851
Onchocerca volvulus		0.0037	0.0442	0.1448
Trypanosoma brucei	polo-like protein kinase	0.0098	0.2935	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2935	0.272
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0432	0.0413
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0468	0.0177
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.8228	1
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1002	0.0727
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.0468	0.0468
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0099	0.2979	0.3605
Brugia malayi	jmjC domain containing protein	0.0099	0.2979	0.2965
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.002	0.002
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0432	0.0413
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.0468	0.0449
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0468	0.0177
Echinococcus granulosus	GPCR family 2	0.0035	0.0357	0.0411
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.8228	1
Brugia malayi	Bromodomain containing protein	0.003	0.0172	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0027	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2004	0.2004
Schistosoma mansoni	hypothetical protein	0.0035	0.0357	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0228	0.8228	0.8228
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0038	0.0468	0.0177
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0468	0.0177
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.2935	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.017	0.5832	0.7082
Schistosoma mansoni	alpha-glucosidase	0.0146	0.4872	0.4862
Echinococcus multilocularis	peregrin	0.003	0.0172	0.0186
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0038	0.0468	1
Schistosoma mansoni	kinase	0.005	0.097	0.0952
Plasmodium falciparum	phd finger protein, putative	0.003	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1053	0.1053
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0357	0.0338
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0099	0.2979	0.3605
Brugia malayi	Glycosyl hydrolases family 31 protein	0.017	0.5832	0.5824
Schistosoma mansoni	hypothetical protein	0.0035	0.0357	0.0338
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0655	0.0774
Echinococcus multilocularis	chromobox protein 1	0.0084	0.236	0.2851
Echinococcus multilocularis	geminin	0.017	0.5859	0.7115
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0357	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0357	0.0357
Schistosoma mansoni	chromobox protein	0.0084	0.236	0.2344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0807	0.0959
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.002	0.002
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.1002	0.3368
Onchocerca volvulus		0.0098	0.2926	0.9967
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2935	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0468	0.0177
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0172	0.0172
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.3422	0.3409
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0807	0.0959
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.1002	0.0727
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0357	0.0411
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0807	0.0807
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0807	0.0959
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0357	0.0411
Brugia malayi	chromobox protein homolog 3	0.0047	0.0856	0.0838
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0357	0.0411
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0468	0.0177
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.2935	1
Onchocerca volvulus	Alhambra homolog	0.003	0.0172	0.0523
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.236	0.2126
Onchocerca volvulus		0.0047	0.0833	0.279
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.017	0.5832	0.5832
Loa Loa (eye worm)	hypothetical protein	0.011	0.3422	0.3422
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0856	0.0577

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0231 uM	PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272]	ChEMBL.	No reference
Potency (functional)	2.6169 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)	10 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	16.5113 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 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
Giardia lamblia
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: CHEMBL1398219

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 1290635