Detailed information for compound 158571

Basic information

Technical information
  • TDR Targets ID: 158571
  • Name: 2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(3,5-d itert-butyl-4-hydroxyphenyl)ethanone
  • MW: 435.602 | Formula: C27H37N3O2
  • H donors: 1 H acceptors: 2 LogP: 6.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=N)n(c2c1cccc2)CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
  • InChi: 1S/C27H37N3O2/c1-8-9-14-29-21-12-10-11-13-22(21)30(25(29)28)17-23(31)18-15-19(26(2,3)4)24(32)20(16-18)27(5,6)7/h10-13,15-16,28,32H,8-9,14,17H2,1-7H3
  • InChiKey: WWLIKMQMTCGMJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-butyl-2-imino-benzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone
  • 2-(3-butyl-2-imino-1-benzimidazolyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
  • AE-848/33767057
  • STOCK1S-42838

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1689 0.9538 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.024 0.1181 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.1689 0.9538 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.024 0.1181 1
Mycobacterium ulcerans hypothetical protein 0.1689 0.9538 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.024 0.1181 0.1238
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.024 0.1181 1
Echinococcus granulosus ornithine aminotransferase 0.024 0.1181 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.024 0.1181 0.1238
Echinococcus granulosus Aminotransferase class III 0.024 0.1181 1
Echinococcus multilocularis ornithine aminotransferase 0.024 0.1181 1
Loa Loa (eye worm) pax transcription factor protein 2 0.1769 1 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.024 0.1181 0.1238
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.024 0.1181 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.024 0.1181 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.024 0.1181 0.1238
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.024 0.1181 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1689 0.9538 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.024 0.1181 0.1238
Trypanosoma cruzi aminopeptidase, putative 0.0035 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1689 0.9538 1
Echinococcus multilocularis Aminotransferase class III 0.024 0.1181 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1689 0.9538 1
Mycobacterium ulcerans L-lysine aminotransferase 0.024 0.1181 0.1238
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0 0.5
Onchocerca volvulus 0.1769 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.024 0.1181 0.1181
Plasmodium falciparum ornithine aminotransferase 0.024 0.1181 0.5
Entamoeba histolytica aminopeptidase, putative 0.0035 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 359 nM Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets ChEMBL. 11597414
IC50 (binding) = 359 nM Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets ChEMBL. 11597414
IC50 (functional) = 825 nM Inhibition of human platelet aggregation induced by high affinity thrombin receptor agonist peptide( ha-TRAP) ChEMBL. 11597414
IC50 (functional) = 825 nM Inhibition of human platelet aggregation induced by high affinity thrombin receptor agonist peptide( ha-TRAP) ChEMBL. 11597414
IC50 (functional) = 10000 nM Inhibition of human platelet aggregation induced by thrombin ChEMBL. 11597414
IC50 (functional) = 10000 nM Inhibition of human platelet aggregation induced by thrombin ChEMBL. 11597414

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11597414

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

Bibliographic References

1 literature reference was collected for this gene.

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