TDR Targets

Basic information

Technical information

TDR Targets ID: 1516922
Name: (2-oxo-2-phenylethyl) 3-[(4-acetamidophenyl)s ulfonylamino]propanoate
MW: 404.437 | Formula: C19H20N2O6S
H donors: 2 H acceptors: 5 LogP: 1.3 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCC(=O)OCC(=O)c1ccccc1
InChi: 1S/C19H20N2O6S/c1-14(22)21-16-7-9-17(10-8-16)28(25,26)20-12-11-19(24)27-13-18(23)15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,22)
InChiKey: YMMRJDOWKHYWBB-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-oxo-2-phenyl-ethyl) 3-[(4-acetamidophenyl)sulfonylamino]propanoate
3-[(4-acetamidophenyl)sulfonylamino]propanoic acid (2-oxo-2-phenylethyl) ester
3-[(4-acetamidophenyl)sulfonylamino]propionic acid (2-keto-2-phenyl-ethyl) ester
ZINC06079377

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570

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)	histone deacetylase 3	0.0063	0.2457	0.2395
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0045	0.1345	0.5
Schistosoma mansoni	histone deacetylase	0.0063	0.2457	0.7393
Loa Loa (eye worm)	cytochrome P450 family protein	0.0104	0.5054	0.5014
Echinococcus granulosus	histone deacetylase 1	0.0063	0.2457	0.8053
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0045	0.1345	0.5
Brugia malayi	Cytochrome P450 family protein	0.0112	0.5582	0.5395
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0045	0.1345	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0112	0.5582	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3888	0.3839
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1429	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1754	0.1687
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0045	0.1345	0.5
Brugia malayi	histone deacetylase 3 (HD3)	0.0063	0.2457	0.2138
Trypanosoma cruzi	cytochrome P450, putative	0.0112	0.5582	1
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.1066	0.321
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0852	0.2791
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0543	0.0466
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0045	0.1345	0.5
Toxoplasma gondii	histone deacetylase HDAC3	0.0063	0.2457	1
Schistosoma mansoni	bromodomain containing protein	0.0076	0.3323	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.3051	1
Schistosoma mansoni	hypothetical protein	0.0045	0.1345	0.4047
Entamoeba histolytica	histone deacetylase, putative	0.0063	0.2457	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0852	0.2791
Brugia malayi	Cytochrome P450 family protein	0.0104	0.5054	0.4845
Schistosoma mansoni	histone deacetylase	0.0063	0.2457	0.7393
Trypanosoma brucei	histone deacetylase 1	0.0063	0.2457	0.2624
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0.2457	1
Trypanosoma cruzi	cytochrome P450, putative	0.0112	0.5582	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2749	0.269
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Brugia malayi	cytochrome P450	0.0045	0.1345	0.0979
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Mycobacterium leprae	putative cytochrome p450	0.0045	0.1345	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0045	0.1345	0.4408
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0045	0.1345	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1609	0.1541
Echinococcus multilocularis		0.0045	0.1345	0.4408
Trypanosoma cruzi	histone deacetylase 1, putative	0.0063	0.2457	0.2624
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Plasmodium falciparum	histone deacetylase 1	0.0063	0.2457	0.5
Schistosoma mansoni	cytochrome P450	0.0045	0.1345	0.4047
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.3051	1
Brugia malayi	Bromodomain containing protein	0.0091	0.4214	0.3969
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0045	0.1345	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0226	0.0679
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0045	0.1345	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0045	0.1345	0.5
Echinococcus multilocularis	histone deacetylase 3	0.0063	0.2457	0.8053
Brugia malayi	Cytochrome P450 family protein	0.0112	0.5582	0.5395
Leishmania major	cytochrome p450-like protein	0.0112	0.5582	1
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0045	0.1345	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0045	0.1345	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0045	0.1345	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0852	0.0777
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0045	0.1345	0.5
Leishmania major	histone deacetylase, putative	0.0063	0.2457	0.2624
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0045	0.1345	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.1243	0.4076
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0045	0.1345	0.5
Echinococcus granulosus	histone deacetylase 3	0.0063	0.2457	0.8053
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0045	0.1345	0.5
Leishmania major	histone deacetylase, putative	0.0063	0.2457	0.2624
Schistosoma mansoni	hypothetical protein	0.0025	0.008	0.0242
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0852	0.0465
Giardia lamblia	Histone deacetylase	0.0063	0.2457	0.5
Trypanosoma cruzi	histone deacetylase 1, putative	0.0063	0.2457	0.2624
Loa Loa (eye worm)	cytochrome P450 family protein	0.0112	0.5582	0.5546
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0112	0.5582	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0.2457	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0112	0.5582	0.5546
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0226	0.0739
Brugia malayi	histone deacetylase 1 (HD1)	0.0063	0.2457	0.2138
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0045	0.1345	0.5
Loa Loa (eye worm)	cytochrome P450	0.0045	0.1345	0.1275
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0045	0.1345	0.5
Echinococcus multilocularis	histone deacetylase 1	0.0063	0.2457	0.8053
Trichomonas vaginalis	histone deacetylase, putative	0.0063	0.2457	1
Toxoplasma gondii	histone deacetylase HDAC2	0.0063	0.2457	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0045	0.1345	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.1066	0.321
Mycobacterium leprae	Conserved hypothetical protein	0.0045	0.1345	0.5
Brugia malayi	Cytochrome P450 family protein	0.0045	0.1345	0.0979
Brugia malayi	Histone deacetylase 1	0.0063	0.2457	0.2138
Loa Loa (eye worm)	histone deacetylase 1	0.0063	0.2457	0.2395
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0063	0.2457	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0226	0.0739
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.1243	0.4076
Loa Loa (eye worm)	CYP4Cod1	0.0112	0.5582	0.5546
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0045	0.1345	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2457	0.2395
Brugia malayi	Bromodomain containing protein	0.0046	0.1423	0.1061
Plasmodium vivax	histone deacetylase 1, putative	0.0063	0.2457	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3294 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)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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

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: CHEMBL1710382

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1516922