TDR Targets

Basic information

Technical information

TDR Targets ID: 1275372
Name: [2-[(3-acetylphenyl)amino]-2-oxoethyl] 2-meth ylbenzoate
MW: 311.332 | Formula: C18H17NO4
H donors: 1 H acceptors: 3 LogP: 2.73 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)C(=O)C)COC(=O)c1ccccc1C
InChi: 1S/C18H17NO4/c1-12-6-3-4-9-16(12)18(22)23-11-17(21)19-15-8-5-7-14(10-15)13(2)20/h3-10H,11H2,1-2H3,(H,19,21)
InChiKey: YUGPJNFNUTZNRC-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

[2-[(3-acetylphenyl)amino]-2-oxo-ethyl] 2-methylbenzoate
2-methylbenzoic acid [2-[(3-acetylphenyl)amino]-2-oxoethyl] ester
2-methylbenzoic acid [2-[(3-acetylphenyl)amino]-2-keto-ethyl] ester
[2-[(3-ethanoylphenyl)amino]-2-oxo-ethyl] 2-methylbenzoate
T0505-8444
ZINC03217610

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Mycobacterium ulcerans	hypothetical protein	0.0162	0.0485	0.4785
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0102	0.0102
Brugia malayi	beta-lactamase family protein	0.0043	0.0048	0.0048
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0082	0.0358
Onchocerca volvulus		0.0043	0.0048	0.0618
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0514	0.0514
Toxoplasma gondii	hypothetical protein	0.005	0.0071	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.0425	0.3871
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.0425	0.3867
Brugia malayi	beta-lactamase family protein	0.0043	0.0048	0.0048
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0299	0.0299
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.3495	0.3495
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0118	0.0118
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.1022	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0048	0.0048
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0048	0.0007
Toxoplasma gondii	ABC1 family protein	0.0043	0.0048	0.6786
Schistosoma mansoni	hypothetical protein	0.0049	0.0069	0.0069
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0076	0.0076
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0048	0.0048
Echinococcus granulosus	expressed conserved protein	0.0112	0.0299	0.0299
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.0326	0.5
Schistosoma mansoni	glutaminase	0.0292	0.0962	0.0962
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0076	0.0304
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.2745	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0048	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.0425	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0326	0.0326
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0308	0.1022	1
Schistosoma mansoni	serine/threonine protein kinase	0.2745	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0162	0.0485	0.5066
Trichomonas vaginalis	set domain proteins, putative	0.0241	0.0777	0.7982
Onchocerca volvulus		0.0241	0.0777	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0048	0.0007
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0048	0.0048
Trichomonas vaginalis	glutaminase, putative	0.0292	0.0962	1
Brugia malayi	CHE-14 protein	0.0051	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0326	0.0326
Schistosoma mansoni	patched 1	0.0051	0.0076	0.0076
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0048	0.0048
Brugia malayi	beta-lactamase	0.0043	0.0048	0.0048
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0911	1
Leishmania major	mitochondrial DNA polymerase beta	0.0308	0.1022	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0048	0.0048
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0048	0.0048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.0669	0.0669
Onchocerca volvulus		0.0043	0.0048	0.0618
Onchocerca volvulus		0.0043	0.0048	0.0618
Loa Loa (eye worm)	glutaminase	0.0292	0.0962	0.0962
Brugia malayi	glutaminase DH11.1	0.0292	0.0962	0.0962
Echinococcus multilocularis	protein patched	0.0051	0.0076	0.0076
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.0049	0.0069	0.0069
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0048	0.0007
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.0049	0.0069	0.0069
Schistosoma mansoni	hypothetical protein	0.0049	0.0069	0.0069
Loa Loa (eye worm)	glutaminase 2	0.0292	0.0962	0.0962
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.1022	1
Mycobacterium ulcerans	glutaminase	0.0292	0.0962	1
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.2745	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0326	0.0326
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0048	0.0048
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0048	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.0333	0.0333
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0048	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0514	0.0514
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0326	0.0326
Brugia malayi	Pre-SET motif family protein	0.0212	0.0669	0.0669
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.2745	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.2753 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)	9.1962 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)	10.3183 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	63.0957 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
Homo sapiens	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: CHEMBL1381954

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 1275372