Detailed information for compound 1562082

Basic information

Technical information
  • TDR Targets ID: 1562082
  • Name: ethyl 4-[[5-[(4-fluorobenzoyl)amino]-1-propan -2-ylbenzimidazol-2-yl]methyl]piperazine-1-ca rboxylate
  • MW: 467.536 | Formula: C25H30FN5O3
  • H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)Cc1nc2c(n1C(C)C)ccc(c2)NC(=O)c1ccc(cc1)F
  • InChi: 1S/C25H30FN5O3/c1-4-34-25(33)30-13-11-29(12-14-30)16-23-28-21-15-20(9-10-22(21)31(23)17(2)3)27-24(32)18-5-7-19(26)8-6-18/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,27,32)
  • InChiKey: XWGFMVLDVXIBQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[5-[(4-fluorobenzoyl)amino]-1-isopropyl-benzimidazol-2-yl]methyl]piperazine-1-carboxylate
  • 4-[[5-[[(4-fluorophenyl)-oxomethyl]amino]-1-isopropyl-2-benzimidazolyl]methyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[[5-[(4-fluorobenzoyl)amino]-1-isopropyl-benzimidazol-2-yl]methyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[[5-[(4-fluorophenyl)carbonylamino]-1-propan-2-yl-benzimidazol-2-yl]methyl]piperazine-1-carboxylate
  • D305-2966
  • NCGC00118191-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.2155 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1353 0.1353
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2911 0.7528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1062 0.2856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0628 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.2133 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1353 0.1353
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.3867 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.2155 0.5573
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2518 0.2518
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.2155 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.3867 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.2911 0.2911
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.1476 0.556
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.1478 0.6514
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.099 0.2387
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2911 0.7528
Brugia malayi RNA binding protein 0.0067 0.2911 0.2911
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.2133 0.4744
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.1476 0.556
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0405 0.0985
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2518 0.2518
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.2155 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.2155 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0799 0.1138
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2911 0.7528
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.2155 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.2155 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.2155 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0628 0.0018
Echinococcus granulosus tar DNA binding protein 0.0067 0.2911 0.7528
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.3867 1
Brugia malayi TAR-binding protein 0.0067 0.2911 0.2911
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 0.5
Loa Loa (eye worm) RNA binding protein 0.0067 0.2911 0.2911
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.2155 0.5573
Loa Loa (eye worm) TAR-binding protein 0.0067 0.2911 0.2911
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.2155 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0628 0.0018
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0082 0.3867 1
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.2133 0.5516
Giardia lamblia GTOR 0.0054 0.2155 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.167 0.6827
Onchocerca volvulus 0.0182 1 0.5
Brugia malayi Probable ClpP-like protease 0.0082 0.3867 0.3867
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.2155 1
Schistosoma mansoni hypothetical protein 0.0041 0.1353 0.3497
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0819 0.1267
Loa Loa (eye worm) hypothetical protein 0.006 0.2518 0.2518
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.3867 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2911 0.7528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0819 0.1267
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.2911 0.2911
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.2155 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.3867 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.3867 0.3867
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2518 0.2518
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.2133 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.2911 0.7528
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.2133 0.5516
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.1476 0.556
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.2155 0.5573
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0819 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.1476 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0799 0.1138
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.2911 0.7528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0628 0.0018
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.2155 0.2155
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.1304 0.223
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.3867 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0082 0.3867 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.2155 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.1476 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.1304 0.444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.2155 0.2155

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0093 uM PubChem BioAssay. Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.1668 uM PubChem BioAssay. Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in WT MEF Cells: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8493 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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