TDR Targets

Basic information

Technical information

TDR Targets ID: 14192
Name: 1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methy l]-3-propan-2-ylbenzimidazol-2-one
MW: 378.467 | Formula: C22H26N4O2
H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCCCCn1c(nc2c1cccc2)Cn1c(=O)n(c2c1cccc2)C(C)C
InChi: 1S/C22H26N4O2/c1-16(2)26-20-12-6-5-11-19(20)25(22(26)28)15-21-23-17-9-3-4-10-18(17)24(21)13-7-8-14-27/h3-6,9-12,16,27H,7-8,13-15H2,1-2H3
InChiKey: YMHQOYSFPKEUHZ-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

1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-isopropyl-benzimidazol-2-one
1-[[1-(4-hydroxybutyl)-2-benzimidazolyl]methyl]-3-isopropyl-2-benzimidazolone
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-propan-2-yl-benzimidazol-2-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	nuclear hormone receptor	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor-like 1	0.0527	0.0058	0.0061
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0527	0.0058	0.0104
Echinococcus granulosus	ecdysone induced protein 78C	0.0997	0.054	0.0974
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0997	0.054	0.0571
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0997	0.054	0.1079
Onchocerca volvulus		0.0997	0.054	0.054
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0997	0.054	0.1079
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0997	0.054	0.0974
Onchocerca volvulus	Protein ultraspiracle homolog	0.0997	0.054	0.054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0058	0.0061
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Brugia malayi	hypothetical protein	0.0527	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Schistosoma mansoni	thyroid hormone receptor	0.0997	0.054	0.0974
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.969	0.946	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0997	0.054	0.0571
Echinococcus multilocularis	FTZ F1 alpha	0.0997	0.054	0.1079
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0058	0.0061
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0997	0.054	0.1079
Schistosoma mansoni	RAR-like nuclear receptor	0.0997	0.054	0.0974
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0997	0.054	0.0974
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0997	0.054	0.1079
Brugia malayi	nuclear hormone receptor	0.969	0.946	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.5351	0.5007	1
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.922	0.8977	0.949
Brugia malayi	photoreceptor-specific nuclear receptor	0.0997	0.054	0.0571
Schistosoma mansoni	thyroid hormone receptor	0.0997	0.054	0.0974
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0527	0.0058	0.0104
Brugia malayi	nuclear receptor RXR	0.0527	0.0058	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Brugia malayi	ecdysteroid receptor	0.0997	0.054	0.0571
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0997	0.054	0.0974
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0997	0.054	0.0974
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0997	0.054	0.0974
Onchocerca volvulus	Bile acid receptor homolog	0.0997	0.054	0.054
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0997	0.054	0.0571
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0997	0.054	0.1079
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0997	0.054	0.0974
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0527	0.0058	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0058	0.0061
Schistosoma mansoni	retinoic acid receptor RXR	0.5877	0.5548	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0058	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0997	0.054	0.0571
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0997	0.054	0.0974
Brugia malayi	nuclear receptor NHR-88	0.0997	0.054	0.0571
Brugia malayi	steroid hormone receptor	0.0997	0.054	0.0571
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0997	0.054	0.0571
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0997	0.054	0.0571
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0527	0.0058	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0997	0.054	0.0571
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0527	0.0058	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0997	0.054	0.0571
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0997	0.054	0.1079
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.06	0.0133	0.0141
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0997	0.054	0.0974
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0997	0.054	0.0571
Brugia malayi	Angiotensin-converting enzyme family protein	0.06	0.0133	0.0141
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0997	0.054	0.0974
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.5877	0.5548	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0997	0.054	0.0571
Brugia malayi	Nuclear hormone receptor-like 1	0.0527	0.0058	0.0061
Schistosoma mansoni	coup transcription factor	0.0997	0.054	0.0974
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0997	0.054	0.1079
Brugia malayi	Steroid receptor seven-up type 2	0.0997	0.054	0.0571
Brugia malayi	hypothetical protein	0.0527	0.0058	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0997	0.054	0.0571
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0997	0.054	0.0571
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0997	0.054	0.0974
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0997	0.054	0.0974
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0997	0.054	0.0974
Loa Loa (eye worm)	steroid hormone receptor	0.0997	0.054	0.0571
Echinococcus multilocularis	ecdysone induced protein 78C	0.0997	0.054	0.1079
Brugia malayi	Nuclear hormone receptor-like 1	0.0997	0.054	0.0571
Echinococcus granulosus	FTZ F1 alpha	0.0997	0.054	0.0974
Schistosoma mansoni	nuclear hormone receptor	0.0997	0.054	0.0974
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0997	0.054	0.0974
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0997	0.054	0.0571
Loa Loa (eye worm)	hypothetical protein	0.0997	0.054	0.0571

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 68.3 uM	Cytotoxic activity against uninfected HEp-2 human lung epithelial carcinoma cell line	ChEMBL.	14980651
CC50 (functional)	= 68.3 uM	Cytotoxic activity against uninfected HEp-2 human lung epithelial carcinoma cell line	ChEMBL.	14980651
EC50 (functional)	= 0.011 uM	Antiviral activity against respiratory syncytial virus in HEp-2 human lung epithelial carcinoma cell line	ChEMBL.	14980651
EC50 (functional)	= 0.011 uM	Antiviral activity against respiratory syncytial virus in HEp-2 human lung epithelial carcinoma cell line	ChEMBL.	14980651
Therapeutic index (ADMET)	= 6209	Therapeutic index expressed as the ratio between CC50 and EC50	ChEMBL.	14980651

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14980651

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

PubChem: 23551427

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 14192