TDR Targets

Basic information

Technical information

TDR Targets ID: 1443968
Name: N-(1H-benzimidazol-2-yl)-2-(3-butoxyphenoxy)a cetamide
MW: 339.388 | Formula: C19H21N3O3
H donors: 2 H acceptors: 2 LogP: 3.92 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1cccc(c1)OCC(=O)Nc1nc2c([nH]1)cccc2
InChi: 1S/C19H21N3O3/c1-2-3-11-24-14-7-6-8-15(12-14)25-13-18(23)22-19-20-16-9-4-5-10-17(16)21-19/h4-10,12H,2-3,11,13H2,1H3,(H2,20,21,22,23)
InChiKey: UZVYJWPREOHYDH-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

N-(1H-benzimidazol-2-yl)-2-(3-butoxyphenoxy)ethanamide
MLS000706101
SMR000225347
ZINC02082495
AF-399/42356032

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	acetylcholinesterase	0.05	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0085	0.1523	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0686	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0049	0.0049
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0686	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0049	0.0049
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0049	0.0049
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0085	0.1523	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Onchocerca volvulus		0.0043	0.0686	0.4326
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.274	0.274
Toxoplasma gondii	ABC1 family protein	0.0043	0.0686	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0049	0.0049
Brugia malayi	Carboxylesterase family protein	0.0085	0.1523	0.1523
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0049	0.0049
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0686	0.0686
Brugia malayi	beta-lactamase family protein	0.0043	0.0686	0.0686
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1523	0.1751
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0686	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0686	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0049	0.0049
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0049	0.0049
Echinococcus multilocularis	para nitrobenzyl esterase	0.0085	0.1523	0.1523
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0085	0.1523	0.1751
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0043	0.0686	0.4326
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0049	0.0049
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0085	0.1523	1
Brugia malayi	ecdysteroid receptor	0.0012	0.0049	0.0049
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0049	0.0049
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0049	0.0049
Echinococcus granulosus	carboxylesterase 5A	0.05	1	1
Loa Loa (eye worm)	hypothetical protein	0.05	1	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0686	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0085	0.1523	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0049	0.0049
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0049	0.0049
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0049	0.0049
Brugia malayi	hypothetical protein	0.0085	0.1523	0.1523
Brugia malayi	steroid hormone receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0049	0.0049
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0049	0.0049
Brugia malayi	nuclear hormone receptor	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0085	0.1523	1
Onchocerca volvulus		0.0043	0.0686	0.4326
Echinococcus multilocularis	acetylcholinesterase	0.05	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0049	0.0049
Echinococcus granulosus	neuroligin	0.0085	0.1523	0.1523
Brugia malayi	Carboxylesterase family protein	0.0085	0.1523	0.1523
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1523	0.1523
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0085	0.1523	0.1523
Brugia malayi	MH2 domain containing protein	0.0144	0.274	0.274
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0049	0.0049
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0049	0.0049
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0049	0.0049
Schistosoma mansoni	acetylcholinesterase	0.0085	0.1523	0.1523
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.05	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	carboxylesterase	0.05	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0085	0.1523	1
Echinococcus granulosus	BC026374 protein S09 family	0.0085	0.1523	0.1523
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0049	0.0049
Brugia malayi	Carboxylesterase family protein	0.0085	0.1523	0.1523
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0049	0.0049
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0686	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0686	0.0686
Echinococcus granulosus	acetylcholinesterase	0.05	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0686	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.274	0.274
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0049	0.0049
Schistosoma mansoni	BC026374 protein (S09 family)	0.0085	0.1523	0.1523
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0049	0.0049
Echinococcus granulosus	para nitrobenzyl esterase	0.0085	0.1523	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Schistosoma mansoni	coup transcription factor	0.0012	0.0049	0.0049
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0686	0.0686
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0049	0.0049
Brugia malayi	Carboxylesterase family protein	0.0085	0.1523	0.1523
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0686	0.0686
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0686	0.0686
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0085	0.1523	0.1751
Loa Loa (eye worm)	hypothetical protein	0.05	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0049	0.0049
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0049	0.0049
Echinococcus multilocularis	carboxylesterase 5A	0.05	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0049	0.0049
Trichomonas vaginalis	spcc417.12 protein, putative	0.0085	0.1523	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1523	0.1523
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0085	0.1523	0.1523
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.5465	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0049	0.0049
Schistosoma mansoni	gliotactin	0.0085	0.1523	0.1523
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0049	0.0049
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0049	0.0049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0049	0.0049
Echinococcus multilocularis	neuroligin	0.0085	0.1523	0.1523
Loa Loa (eye worm)	acetylcholinesterase 1	0.05	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0686	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1523	0.1523
Mycobacterium ulcerans	carboxylesterase, LipT	0.0085	0.1523	1
Echinococcus granulosus	acetylcholinesterase	0.05	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0085	0.1523	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0085	0.1523	1
Loa Loa (eye worm)	carboxylesterase	0.0085	0.1523	0.1523
Brugia malayi	Carboxylesterase family protein	0.05	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0686	0.0686
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0049	0.0049
Onchocerca volvulus		0.0085	0.1523	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0049	0.0049
Brugia malayi	beta-lactamase	0.0043	0.0686	0.0686
Brugia malayi	beta-lactamase family protein	0.0043	0.0686	0.0686
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1523	0.1523
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0686	0.0686

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry	ChEMBL.	21708416
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 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)	= 25.1189 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1598846

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1443968