TDR Targets

Basic information

Technical information

TDR Targets ID: 160799
Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-hep tyl-2-iminobenzimidazol-1-yl)ethanone
MW: 477.681 | Formula: C30H43N3O2
H donors: 1 H acceptors: 2 LogP: 8.29 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCn1c(=N)n(c2c1cccc2)CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChi: 1S/C30H43N3O2/c1-8-9-10-11-14-17-32-24-15-12-13-16-25(24)33(28(32)31)20-26(34)21-18-22(29(2,3)4)27(35)23(19-21)30(5,6)7/h12-13,15-16,18-19,31,35H,8-11,14,17,20H2,1-7H3
InChiKey: VRXNDCKWFSKSLA-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-(3,5-ditert-butyl-4-hydroxy-phenyl)-2-(3-heptyl-2-imino-benzimidazol-1-yl)ethanone
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-heptyl-2-imino-1-benzimidazolyl)ethanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor II (thrombin) receptor	Starlite/ChEMBL	References

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
Schistosoma mansoni	memapsin-2 (A01 family)	0.0864	0.8058	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0881	0.8231	1
Plasmodium falciparum	plasmepsin I	0.0129	0.0735	1
Loa Loa (eye worm)	hypothetical protein	0.0431	0.3746	0.3746
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0082	0.0268	0.0326
Echinococcus granulosus	furin	0.0431	0.3746	0.4552
Schistosoma mansoni	cathepsin D (A01 family)	0.0315	0.2585	0.3208
Plasmodium falciparum	plasmepsin VI	0.0129	0.0735	1
Schistosoma mansoni	hypothetical protein	0.0178	0.1218	0.1512
Echinococcus granulosus	neuroendocrine convertase 2	0.0271	0.2149	0.2612
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Brugia malayi	SWIRM domain containing protein	0.0148	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0056	0.001	0.001
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0693	0.6351	0.7717
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0129	0.0735	0.0912
Echinococcus granulosus	Furin 1	0.0102	0.0464	0.0564
Onchocerca volvulus		0.0148	0.0929	0.8026
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0171	0.1155	0.1155
Echinococcus multilocularis	GPCR, family 2	0.0082	0.0268	0.0326
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0735	0.0735
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0082	0.0268	0.0326
Brugia malayi	hypothetical protein	0.0056	0.001	0.001
Giardia lamblia	High cysteine membrane protein Group 2	0.016	0.1046	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.026	0.2037	0.2037
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0881	0.8231	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0813	0.0813
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0262	0.2061	0.2504
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0056	0.001	0.001
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0082	0.0268	0.0268
Schistosoma mansoni	hypothetical protein	0.0082	0.0268	0.0332
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0129	0.0735	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0178	0.1218	0.1218
Loa Loa (eye worm)	endoprotease bli-4	0.0431	0.3746	0.3746
Loa Loa (eye worm)	aspartyl protease 6	0.0056	0.001	0.001
Echinococcus granulosus	GPCR family 2	0.0082	0.0268	0.0326
Brugia malayi	proprotein convertase 2	0.0271	0.2149	0.2149
Brugia malayi	endoprotease bli-4 precursor	0.0431	0.3746	0.3746
Brugia malayi	Calcitonin receptor-like protein seb-1	0.026	0.2037	0.2037
Toxoplasma gondii	aspartyl protease ASP1	0.0129	0.0735	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.0271	0.2149	0.2612
Plasmodium vivax	aspartyl proteinase, putative	0.0129	0.0735	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0056	0.001	0.001
Brugia malayi	aspartic protease BmAsp-2, identical	0.0056	0.001	0.001
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0166	0.1106	0.1106
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0129	0.0735	0.0735
Brugia malayi	Latrophilin receptor protein 2	0.0082	0.0268	0.0268
Plasmodium falciparum	plasmepsin II	0.0129	0.0735	1
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0693	0.6351	0.7717
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Brugia malayi	celfurPC protein	0.0348	0.2915	0.2915
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0137	0.0813	0.0988
Loa Loa (eye worm)	hypothetical protein	0.0056	0.001	0.001
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0129	0.0735	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Loa Loa (eye worm)	proprotein convertase 2	0.0102	0.0464	0.0464
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Brugia malayi	neuroendocrine convertase 1 precursor	0.0271	0.2149	0.2149
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0129	0.0735	0.0893
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0431	0.3746	0.4649
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0129	0.0735	0.2555
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0262	0.2061	0.2504
Schistosoma mansoni	hypothetical protein	0.0083	0.028	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.1059	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0102	0.0464	0.1032
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0262	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0813	0.0813
Schistosoma mansoni	hypothetical protein	0.0082	0.0268	0.0332
Brugia malayi	latrophilin 2 splice variant baaae	0.0178	0.1218	0.1218
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0262	0.2061	1
Plasmodium vivax	plasmepsin IV, putative	0.0129	0.0735	1
Echinococcus multilocularis	Furin 1	0.0102	0.0464	0.0564
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0137	0.0813	0.1009
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Onchocerca volvulus	CoRest homolog	0.0171	0.1155	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0268	0.0268
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0137	0.0813	0.0988
Plasmodium falciparum	plasmepsin IV	0.0129	0.0735	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0268	0.0332
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1135	0.1135
Schistosoma mansoni	hypothetical protein	0.0082	0.0268	0.0332
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0082	0.0268	0.0268
Brugia malayi	hypothetical protein	0.0056	0.001	0.001
Schistosoma mansoni	furin-1 (S08 family)	0.0188	0.1318	0.1636
Schistosoma mansoni	cathepsin D (A01 family)	0.0315	0.2585	0.3208
Brugia malayi	Pepsin A precursor	0.0056	0.001	0.001
Echinococcus multilocularis		0.0348	0.2915	0.3542
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0056	0.001	0.0013
Brugia malayi	aspartic protease BmAsp-1, identical	0.0056	0.001	0.001
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0102	0.0464	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0166	0.1106	0.1106

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 964 nM	Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets	ChEMBL.	11597414
IC50 (binding)	= 964 nM	Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets	ChEMBL.	11597414

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

No external resources registered for this compound

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 160799