Detailed information for compound 159062

Basic information

Technical information
  • TDR Targets ID: 159062
  • Name: 7-amino-N-[(1-butylpiperidin-4-yl)methyl]-6-c hloro-1H-benzimidazole-4-carboxamide
  • MW: 363.885 | Formula: C18H26ClN5O
  • H donors: 3 H acceptors: 2 LogP: 2.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1CCC(CC1)CNC(=O)c1cc(Cl)c(c2c1nc[nH]2)N
  • InChi: 1S/C18H26ClN5O/c1-2-3-6-24-7-4-12(5-8-24)10-21-18(25)13-9-14(19)15(20)17-16(13)22-11-23-17/h9,11-12H,2-8,10,20H2,1H3,(H,21,25)(H,22,23)
  • InChiKey: KJLIUORHDUVISB-UHFFFAOYSA-N  

Network

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Synonyms

  • 7-amino-N-[(1-butyl-4-piperidyl)methyl]-6-chloro-1H-benzimidazole-4-carboxamide
  • 7-amino-N-[(1-butyl-4-piperidinyl)methyl]-6-chloro-1H-benzimidazole-4-carboxamide
  • 7-azanyl-N-[(1-butylpiperidin-4-yl)methyl]-6-chloro-1H-benzimidazole-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 4 (5-HT4) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 386 aa 22.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   406 aa 351 aa 22.2 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 4 (5-HT4) receptor   406 aa 389 aa 19.3 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 4 (5-HT4) receptor   406 aa 390 aa 27.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   406 aa 407 aa 25.1 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 387 aa 30.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 4 (5-HT4) receptor   406 aa 384 aa 33.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   406 aa 352 aa 21.3 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 336 aa 24.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 4 (5-HT4) receptor   406 aa 385 aa 31.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 4 (5-HT4) receptor   406 aa 348 aa 30.7 %
Loa Loa (eye worm) hypothetical protein Serotonin 4 (5-HT4) receptor   406 aa 384 aa 22.4 %
Echinococcus granulosus orexin receptor type 2 Serotonin 4 (5-HT4) receptor   406 aa 445 aa 22.2 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 4 (5-HT4) receptor   406 aa 445 aa 22.2 %
Echinococcus multilocularis allatostatin A receptor Serotonin 4 (5-HT4) receptor   406 aa 331 aa 26.0 %
Echinococcus granulosus allatostatin A receptor Serotonin 4 (5-HT4) receptor   406 aa 345 aa 25.2 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 346 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0046 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0046 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0046 0 0.5
Leishmania major hypothetical protein, conserved 0.0046 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0046 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0046 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0046 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0046 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0046 0 0.5
Toxoplasma gondii hypothetical protein 0.0046 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0046 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0046 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0046 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0046 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0046 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0046 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0046 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0046 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0046 0 0.5
Toxoplasma gondii hypothetical protein 0.0046 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0046 1 1
Onchocerca volvulus 0.0046 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0046 1 1
Leishmania major hypothetical protein, unknown function 0.0046 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0046 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.65 pKi of the compound was determined against 5-hydroxytryptamine 4 receptor in rat striatum membrane ChEMBL. 11597405
Ki (binding) = 22.4 nM In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane ChEMBL. 11597405
Ki (binding) = 22.4 nM Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane ChEMBL. 12383006
Ki (binding) = 22.4 nM In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane ChEMBL. 11597405
Ki (binding) = 22.4 nM Binding affinity to 5-hydroxytryptamine 4 receptor using [3H]-GR-113,808 as radioligand in rat striatum membrane ChEMBL. 12383006
Log Ki (binding) = 7.65 M pKi of the compound was determined against 5-hydroxytryptamine 4 receptor in rat striatum membrane ChEMBL. 11597405

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

2 literature references were collected for this gene.

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