TDR Targets

Basic information

Technical information

TDR Targets ID: 1431141
Name: 2-[2-(1-acetamidoethyl)benzimidazol-1-yl]-N-( 4-phenylbutan-2-yl)acetamide
MW: 392.494 | Formula: C23H28N4O2
H donors: 2 H acceptors: 3 LogP: 3.18 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)Cn1c(nc2c1cccc2)C(NC(=O)C)C)CCc1ccccc1
InChi: 1S/C23H28N4O2/c1-16(13-14-19-9-5-4-6-10-19)24-22(29)15-27-21-12-8-7-11-20(21)26-23(27)17(2)25-18(3)28/h4-12,16-17H,13-15H2,1-3H3,(H,24,29)(H,25,28)
InChiKey: RJFDAKJTSRXBDK-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-acetamidoethyl)benzimidazol-1-yl]-N-(1-methyl-3-phenyl-propyl)acetamide
2-[2-(1-acetamidoethyl)-1-benzimidazolyl]-N-(1-methyl-3-phenylpropyl)acetamide
2-[2-(1-acetamidoethyl)benzimidazol-1-yl]-N-(4-phenylbutan-2-yl)ethanamide
SMR000385798
T5347399
MLS001033912

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	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
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
Schistosoma japonicum	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
Loa Loa (eye worm)	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
Brugia malayi	Bromodomain containing protein	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0205	0.3034	0.6951
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0121	0.1616	0.3702
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0367	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0036	0.019	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0476	0.1162
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0267	0.409	0.5665
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0267	0.409	1
Giardia lamblia	Telomerase catalytic subunit	0.0169	0.2426	1
Schistosoma mansoni	hypothetical protein	0.0283	0.4365	1
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0167	0.2398	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0449	0.1097
Loa Loa (eye worm)	hypothetical protein	0.0049	0.041	0.1002
Echinococcus granulosus	geminin	0.0205	0.3034	0.7392
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0039	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1021	0.2496
Loa Loa (eye worm)	MBCTL1	0.0053	0.0476	0.1162
Echinococcus multilocularis	geminin	0.0205	0.3034	0.7392
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0267	0.409	1
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0167	0.2398	0.5822
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0167	0.2398	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0169	0.2426	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0169	0.2426	0.5
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0169	0.2426	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1616	0.395
Brugia malayi	Telomerase reverse transcriptase	0.0449	0.7154	1
Brugia malayi	Bromodomain containing protein	0.0046	0.036	0.0386
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0312	0.0674
Echinococcus granulosus	ubiquitin specific protease 41	0.0036	0.019	0.0372
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0367	0.084
Onchocerca volvulus	Hexosaminidase D homolog	0.0062	0.0626	0.027
Schistosoma mansoni	beta-hexosaminidase B	0.0267	0.409	0.9372
Echinococcus multilocularis	serotonin receptor	0.0121	0.1616	0.3892
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0267	0.409	1
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0367	0.0896
Echinococcus granulosus	biogenic amine 5HT receptor	0.0121	0.1616	0.3892
Brugia malayi	mbt repeat family protein	0.0047	0.0367	0.0395
Schistosoma mansoni	beta-hexosaminidase B	0.0267	0.409	0.9372
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0184	0.2681	0.6522
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0036	0.019	0.0372
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0062	0.0626	0.0763
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.0476	0.1078
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0367	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0626	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0362	0.0884
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0367	0.0809
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0367	0.084
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0167	0.2398	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3034	0.6951
Echinococcus multilocularis	serotonin receptor	0.0121	0.1616	0.3892
Toxoplasma gondii	RNA-directed DNA polymerase	0.0169	0.2426	0.5
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0062	0.0626	0.1978
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0796	0.187
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.019	0.0372
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1616	0.395
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0169	0.2426	0.5
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.0476	0.1078
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0796	0.187
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0367	0.0896
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0036	0.019	0.0145
Leishmania major	telomerase reverse transcriptase, putative	0.0169	0.2426	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.0476	0.1089
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0167	0.2398	0.5822
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0167	0.2398	1
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0869	0.1992
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0036	0.019	0.0434
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0267	0.409	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0036	0.019	0.0434
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0036	0.019	0.0372
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.0476	0.1078
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0626	0.1532
Brugia malayi	mbt repeat family protein	0.0047	0.0367	0.0395
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0036	0.019	0.0372
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0184	0.2681	0.6522
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0062	0.0626	0.0763
Trypanosoma brucei	telomerase reverse transcriptase	0.0169	0.2426	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.0476	0.1078
Echinococcus multilocularis	ubiquitin specific protease 41	0.0036	0.019	0.0372
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.0476	0.0549
Brugia malayi	Bromodomain containing protein	0.0091	0.1108	0.1445
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0367	0.084
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0267	0.409	1
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0267	0.409	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0367	0.0809
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0312	0.0674
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0267	0.409	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5174 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	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)	4.6535 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)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1575823

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 1431141