Detailed information for compound 459687

Basic information

Technical information
  • TDR Targets ID: 459687
  • Name: 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)benzimi dazol-2-yl]methyl]-3-propan-2-ylbenzimidazol- 2-one
  • MW: 419.562 | Formula: C25H33N5O
  • H donors: 1 H acceptors: 2 LogP: 3.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCc1cccc2c1nc(n2CCC(C)C)Cn1c(=O)n(c2c1cccc2)C(C)C
  • InChi: 1S/C25H33N5O/c1-17(2)13-15-28-22-11-7-8-19(12-14-26)24(22)27-23(28)16-29-20-9-5-6-10-21(20)30(18(3)4)25(29)31/h5-11,17-18H,12-16,26H2,1-4H3
  • InChiKey: LAERIHLTJFLTGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[4-(2-aminoethyl)-1-isopentyl-benzimidazol-2-yl]methyl]-3-isopropyl-benzimidazol-2-one
  • 1-[[4-(2-aminoethyl)-1-isopentyl-2-benzimidazolyl]methyl]-3-isopropyl-2-benzimidazolone
  • 1-[[4-(2-azanylethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-yl-benzimidazol-2-one
  • 1-[[4-(2-aminoethyl)-1-isoamyl-benzimidazol-2-yl]methyl]-3-isopropyl-benzimidazol-2-one
  • 1-[[4-(2-aminoethyl)-1-(3-methylbutyl)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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0765 0.5061 0.5061
Echinococcus granulosus integrin beta 2 0.0972 0.6911 1
Loa Loa (eye worm) proprotein convertase 2 0.0237 0.0319 0.0319
Echinococcus granulosus neuroendocrine convertase 2 0.0592 0.3503 0.483
Echinococcus multilocularis 0.0591 0.349 0.4811
Schistosoma mansoni integrin beta subunit 0.077 0.5101 1
Brugia malayi endoprotease bli-4 precursor 0.0765 0.5061 0.5061
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0411 0.1877 1
Loa Loa (eye worm) integrin beta-2 0.1316 1 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0765 0.5061 0.9916
Brugia malayi proprotein convertase 2 0.0592 0.3503 0.3503
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0411 0.1877 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0741 0.4845 0.4845
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0411 0.1877 0.2363
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0411 0.1877 0.2363
Brugia malayi celfurPC protein 0.0591 0.349 0.349
Echinococcus multilocularis neuroendocrine convertase 2 0.0592 0.3503 0.483
Schistosoma mansoni furin-1 (S08 family) 0.0393 0.172 0.2931
Echinococcus multilocularis integrin beta 2 0.0972 0.6911 1
Loa Loa (eye worm) hypothetical protein 0.0378 0.1586 0.1586
Loa Loa (eye worm) endoprotease bli-4 0.0765 0.5061 0.5061
Echinococcus granulosus furin 0.0765 0.5061 0.7193

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 3.92 uM Cytotoxicity against human HEp2 cells ChEMBL. 17576060
EC50 (functional) = 0.23 uM Antiviral activity against RSV long A with F1 protein K394R mutation in HEp2 cells ChEMBL. 17576060
Ratio CC50/EC50 (functional) = 17 Therapeutic index, ratio of CC50 for HEp2 to EC50 for RSV long A ChEMBL. 17576060

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

Bibliographic References

1 literature reference was collected for this gene.

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