Detailed information for compound 1199863

Basic information

Technical information
  • TDR Targets ID: 1199863
  • Name: 1,2-dihydroimidazo[3,2-a]benzimidazol-3-yl-[1 -[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pipe ridin-4-yl]methanone
  • MW: 428.508 | Formula: C20H24N6O3S
  • H donors: 1 H acceptors: 5 LogP: 1.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCn2c1nc1c2cccc1)C1CCN(CC1)S(=O)(=O)c1c(C)[nH]nc1C
  • InChi: 1S/C20H24N6O3S/c1-13-18(14(2)23-22-13)30(28,29)24-9-7-15(8-10-24)19(27)26-12-11-25-17-6-4-3-5-16(17)21-20(25)26/h3-6,15H,7-12H2,1-2H3,(H,22,23)
  • InChiKey: LKQOSSLCMSQWIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,2-dihydroimidazo[3,2-a]benzimidazol-3-yl-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidyl]methanone
  • 1,2-dihydroimidazo[3,2-a]benzimidazol-3-yl-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl]methanone
  • MLS000521772
  • SMR000132180

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL No references
Escherichia coli beta-D-galactosidase Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni hypothetical protein Get druggable targets OG5_132459 All targets in OG5_132459
Trichomonas vaginalis glycoside hydrolase, putative Get druggable targets OG5_132459 All targets in OG5_132459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Trichomonas vaginalis ferritin, putative 0.001 0.0074 0.0074
Entamoeba histolytica beta-galactosidase, putative 0.0134 0.4089 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0074 0.5
Brugia malayi hypothetical protein 0.0286 0.9022 1
Schistosoma mansoni ferritin 0.001 0.0074 0.0087
Loa Loa (eye worm) hypothetical protein 0.0286 0.9022 1
Loa Loa (eye worm) beta-glucuronidase 0.0064 0.1835 0.1954
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1478 0.1616
Schistosoma mansoni hypothetical protein 0.0013 0.0176 0.0262
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.2049 0.3483
Brugia malayi manba-prov protein 0.0064 0.1835 0.1958
Schistosoma mansoni ferritin light chain 0.001 0.0074 0.0087
Schistosoma mansoni cpg binding protein 0.0033 0.0836 0.1398
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.6169 0.6169
Brugia malayi CXXC zinc finger family protein 0.0033 0.0836 0.0841
Brugia malayi hypothetical protein 0.0029 0.0693 0.068
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9022 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1478 0.1558
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0836 0.0836
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0693 0.5
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0074 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0074 0.5
Echinococcus granulosus cpg binding protein 0.0035 0.0898 0.0972
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0176 0.0169
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1645 0.1745
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0693 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.1645 0.2788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1478 0.1616
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0069 0.2009 0.2148
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0074 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.1804 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0074 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1478 0.25
Schistosoma mansoni hypothetical protein 0.0187 0.584 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0074 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.009 0.0073
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0176 0.0169
Schistosoma mansoni cpg binding protein 0.0035 0.0898 0.1504
Trichomonas vaginalis beta-galactosidase, putative 0.0198 0.6169 0.6169
Schistosoma mansoni apoferritin-2 0.001 0.0074 0.0087
Schistosoma mansoni apoferritin-2 0.001 0.0074 0.0087
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0074 0.5
Leishmania major hypothetical protein, conserved 0.0029 0.0693 0.5
Echinococcus granulosus expressed protein 0.001 0.0074 0.0056
Schistosoma mansoni beta-mannosidase 0.0064 0.1835 0.3115
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.009 0.0073
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0069 0.2009 0.2152
Brugia malayi hypothetical protein 0.0019 0.0361 0.0308
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1478 0.1616
Loa Loa (eye worm) hypothetical protein 0.0029 0.0693 0.0676
Onchocerca volvulus 0.0058 0.1645 1
Schistosoma mansoni ferritin 0.001 0.0074 0.0087
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0693 0.5
Schistosoma mansoni ferritin 0.001 0.0074 0.0087
Echinococcus multilocularis expressed protein 0.001 0.0074 0.0056
Schistosoma mansoni survival motor neuron protein 0.0058 0.1645 0.2788
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1478 0.25
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0693 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1478 0.1616
Schistosoma mansoni ferritin light chain 0.001 0.0074 0.0087
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9022 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0693 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1478 0.1554
Echinococcus multilocularis ferritin 0.001 0.0074 0.0056
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0693 0.5
Brugia malayi Beta-glucuronidase precursor 0.0064 0.1835 0.1958
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1478 0.25
Echinococcus multilocularis cpg binding protein 0.0035 0.0898 0.0972
Echinococcus granulosus ferritin 0.001 0.0074 0.0056
Schistosoma mansoni ferritin 0.001 0.0074 0.0087
Schistosoma mansoni cpg binding protein 0.0035 0.0898 0.1504
Trichomonas vaginalis beta-mannosidase, putative 0.0064 0.1835 0.1835

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 14.15 uM PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935] ChEMBL. No reference
IC50 (functional) = 7.69 uM PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 794.3282 uM PubChem BioAssay. qHTS of D3 Dopamine Receptor Agonist: D3 Dopamine Receptor B-arrestin Agonist Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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