Detailed information for compound 1431975

Basic information

Technical information
  • TDR Targets ID: 1431975
  • Name: 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dihyd roimidazo[1,2-a]benzimidazole hydrochloride
  • MW: 397.944 | Formula: C22H28ClN5
  • H donors: 0 H acceptors: 1 LogP: 3.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCN(CC1)CCN1CCn2c1nc1c2cccc1.Cl
  • InChi: 1S/C22H27N5.ClH/c1-2-6-19(7-3-1)18-25-12-10-24(11-13-25)14-15-26-16-17-27-21-9-5-4-8-20(21)23-22(26)27;/h1-9H,10-18H2;1H
  • InChiKey: VQNYZTXVYKHKOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(4-benzyl-1-piperazinyl)ethyl]-1,2-dihydroimidazo[1,2-a]benzimidazole hydrochloride
  • 3-[2-[4-(phenylmethyl)piperazin-1-yl]ethyl]-1,2-dihydroimidazo[1,2-a]benzimidazole hydrochloride
  • 1-[2-(4-Benzyl-piperazin-1-yl)-ethyl]-2,3-dihydro-1H-benzo[d]imidazo[1,2-a]imidazole
  • MLS000031069
  • SMR000013139

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0536 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0438 0.7062 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0438 0.7062 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0536 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0438 0.7062 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0438 0.7062 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0536 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0438 0.7062 0.5
Plasmodium falciparum lysophospholipase, putative 0.0438 0.7062 0.5
Mycobacterium ulcerans hypothetical protein 0.0438 0.7062 1
Plasmodium falciparum esterase, putative 0.0438 0.7062 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0438 0.7062 1
Plasmodium falciparum lysophospholipase, putative 0.0438 0.7062 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0438 0.7062 1
Schistosoma mansoni amidase 0.0536 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0438 0.7062 0.5
Mycobacterium ulcerans lysophospholipase 0.0438 0.7062 1
Plasmodium falciparum lysophospholipase, putative 0.0438 0.7062 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0536 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0438 0.7062 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0536 1 1
Leishmania major monoglyceride lipase, putative 0.0438 0.7062 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0438 0.7062 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0438 0.7062 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0438 0.7062 0.5
Plasmodium vivax PST-A protein 0.0438 0.7062 0.5
Loa Loa (eye worm) hypothetical protein 0.0536 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0438 0.7062 0.5
Schistosoma mansoni glutaminase 0.033 0.3791 0.3791
Trichomonas vaginalis conserved hypothetical protein 0.0438 0.7062 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0438 0.7062 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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