TDR Targets

Basic information

Technical information

TDR Targets ID: 1386043
Name: [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
MW: 341.404 | Formula: C19H23N3O3
H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COC(=O)Cn1cnc2c1cccc2)NCCC1=CCCCC1
InChi: 1S/C19H23N3O3/c23-18(20-11-10-15-6-2-1-3-7-15)13-25-19(24)12-22-14-21-16-8-4-5-9-17(16)22/h4-6,8-9,14H,1-3,7,10-13H2,(H,20,23)
InChiKey: GNCJXOBEJBYTPL-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-[2-(1-cyclohexenyl)ethylamino]-2-oxo-ethyl] 2-(benzimidazol-1-yl)acetate
2-(1-benzimidazolyl)acetic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] ester
2-(benzimidazol-1-yl)acetic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-keto-ethyl] ester
[2-[2-(1-cyclohexenyl)ethylamino]-2-oxo-ethyl] 2-(benzimidazol-1-yl)ethanoate
T0515-4555
MLS000036013
SMR000062624
ZINC03298116

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1219	0.1138
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0773	0.0839
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0492	0.039
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0492	0.039
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.7859	0.9832
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.0607	0.0628
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1219	0.1296
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.1465	0.1584
Schistosoma mansoni	rab6-interacting	0.0039	0.0607	0.0509
Mycobacterium ulcerans	lipase LipD	0.0043	0.0773	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0887	0.0907
Giardia lamblia	Hypothetical protein	0.0023	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0107	0.3193	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.0607	0.0628
Onchocerca volvulus		0.0043	0.0773	0.0297
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0773	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4706	0.5379
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0773	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1131	0.1193
Schistosoma mansoni	hypothetical protein	0.0047	0.0907	0.0817
Schistosoma mansoni	hypothetical protein	0.0039	0.0607	0.0509
Leishmania major	hypothetical protein, conserved	0.0043	0.0773	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.0112	0.1451
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0234	0.7991	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1465	0.1391
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0492	0.0482
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.1131	0.1193
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0887	0.0983
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1219	0.1405
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0887	0.0983
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1219	0.1138
Schistosoma mansoni	hypothetical protein	0.0283	0.9835	1
Brugia malayi	mbt repeat family protein	0.0046	0.0887	0.0907
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0887	0.0797
Brugia malayi	Pre-SET motif family protein	0.0251	0.8653	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.0112	0.0351
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.1465	0.1584
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0887	0.0797
Echinococcus granulosus	tar DNA binding protein	0.0062	0.1465	0.1717
Brugia malayi	mbt repeat family protein	0.0046	0.0887	0.0907
Brugia malayi	hypothetical protein	0.0039	0.0607	0.058
Brugia malayi	hypothetical protein	0.0147	0.4706	0.5379
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1465	0.1391
Plasmodium vivax	unspecified product	0.0107	0.3193	1
Echinococcus multilocularis	RUN	0.0039	0.0607	0.0628
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0887	0.0797
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1465	0.1391
Schistosoma mansoni	rab6-interacting	0.0039	0.0607	0.0509
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0773	0.0669
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8653	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1219	0.1296
Plasmodium vivax	vivapain-1	0.0107	0.3193	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0773	0.0776
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0887	0.0983
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0773	0.068
Echinococcus multilocularis	geminin	0.0165	0.5384	0.6691
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0492	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Brugia malayi	beta-lactamase family protein	0.0043	0.0773	0.0774
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.1131	0.1293
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0183	0.6068	0.7559
Plasmodium falciparum	LCCL domain-containing protein	0.0039	0.0607	0.1607
Brugia malayi	Pre-SET motif family protein	0.0036	0.0492	0.0444
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1465	0.1391
Toxoplasma gondii	ABC1 family protein	0.0043	0.0773	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0492	0.039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1219	0.1405
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0773	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0607	0.058
Onchocerca volvulus		0.0043	0.0773	0.0297
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1219	0.1405
Brugia malayi	Doublecortin family protein	0.0039	0.0607	0.058
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.1465	0.1717
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0773	0.0774
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0267	0.9234	0.9526
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0492	0.0482
Brugia malayi	beta-lactamase family protein	0.0043	0.0773	0.0774
Giardia lamblia	Nitric oxide synthase, inducible	0.0023	0	0.5
Onchocerca volvulus		0.0047	0.0907	0.0438
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.1465	0.1391
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0773	0.0669
Plasmodium vivax	multidomain scavenger receptor, putative	0.0039	0.0607	0.1902
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0773	0.2422
Loa Loa (eye worm)	RNA binding protein	0.0062	0.1465	0.1584
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.9655	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0773	0.0776
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.1131	0.1293
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Brugia malayi	hypothetical protein	0.023	0.7859	0.9071
Onchocerca volvulus		0.0039	0.0607	0.0122
Schistosoma mansoni	polycystin 1-related	0.0039	0.0607	0.0509
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1219	0.1405
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.1465	0.1584
Onchocerca volvulus		0.0046	0.0887	0.0417
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0773	0.0776
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0773	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1219	0.1138
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0887	0.0907
Echinococcus granulosus	RUN	0.0039	0.0607	0.0628
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0234	0.7991	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.0887	0.0417
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0183	0.6068	0.7559
Schistosoma mansoni	hypothetical protein	0.0165	0.5384	0.5422
Loa Loa (eye worm)	MBCTL1	0.0053	0.1131	0.1193
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0887	0.0983
Loa Loa (eye worm)	doublecortin family protein	0.0039	0.0607	0.058
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.0112	0.0113
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0773	0.068
Trichomonas vaginalis	esterase, putative	0.0043	0.0773	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Onchocerca volvulus		0.0039	0.0607	0.0122
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0773	0.0669
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0773	0.0839
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0907	0.0817
Onchocerca volvulus		0.0286	0.9969	1
Schistosoma mansoni	lipoxygenase	0.0164	0.5323	0.5359
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0492	0.039
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0773	0.0774
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0773	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0492	0.0444
Schistosoma mansoni	hypothetical protein	0.0165	0.5384	0.5422
Echinococcus granulosus	Polycystic kidney disease protein	0.0039	0.0607	0.0628
Onchocerca volvulus		0.0043	0.0773	0.0297
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.1131	0.1293
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0441	0.0418
Loa Loa (eye worm)	hypothetical protein	0.023	0.7859	0.9071
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0773	0.0776
Leishmania major	p450 reductase, putative	0.0026	0.0112	0.1451
Brugia malayi	TAR-binding protein	0.0062	0.1465	0.1584
Plasmodium vivax	unspecified product	0.01	0.2923	0.9154
Onchocerca volvulus		0.0147	0.4706	0.4447
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.7859	0.9832
Schistosoma mansoni	lipoxygenase	0.0234	0.7991	0.8103
Brugia malayi	RNA binding protein	0.0062	0.1465	0.1584
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0773	0.0669
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0773	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0907	0.093
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0607	0.058
Plasmodium vivax	SET domain protein, putative	0.0036	0.0492	0.154
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.1131	0.1293
Schistosoma mansoni	loxhd1	0.0039	0.0607	0.0509
Echinococcus granulosus	geminin	0.0165	0.5384	0.6691
Brugia malayi	beta-lactamase	0.0043	0.0773	0.0774
Echinococcus multilocularis	Polycystic kidney disease protein	0.0039	0.0607	0.0628
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0773	0.0774
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0287	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.0607	0.0628
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.0607	0.0628
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0773	0.0774
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.1131	0.1048
Brugia malayi	hypothetical protein	0.0039	0.0607	0.058
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.9969	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.5849 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)	1.5849 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)	7.0795 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
Potency (binding)	= 35.4813 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)	= 37.6505 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1540055

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1386043