Detailed information for compound 1194840

Basic information

Technical information
  • TDR Targets ID: 1194840
  • Name: (4-cyclohexylpiperazin-1-yl)-(2,4-dimethoxyph enyl)methanone
  • MW: 332.437 | Formula: C19H28N2O3
  • H donors: 0 H acceptors: 1 LogP: 2.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1C(=O)N1CCN(CC1)C1CCCCC1
  • InChi: 1S/C19H28N2O3/c1-23-16-8-9-17(18(14-16)24-2)19(22)21-12-10-20(11-13-21)15-6-4-3-5-7-15/h8-9,14-15H,3-7,10-13H2,1-2H3
  • InChiKey: DPVVYPQIIZSSEG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-cyclohexyl-1-piperazinyl)-(2,4-dimethoxyphenyl)methanone
  • 1-cyclohexyl-4-(2,4-dimethoxybenzoyl)piperazine
  • MLS000051795
  • SMR000080827
  • IVK/4007323

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.286 0.6377
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0963 0.0077
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.286 0.6377
Toxoplasma gondii ABC1 family protein 0.0043 0.0963 0.1879
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0963 0.139
Trichomonas vaginalis esterase, putative 0.0043 0.0963 0.0077
Toxoplasma gondii melibiase subfamily protein 0.01 0.286 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.2496 0.5615
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.286 0.6377
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0963 0.139
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0776 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0434 0.0434
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0893 0.1249
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0434 0.0434
Brugia malayi hypothetical protein 0.0119 0.3493 0.3493
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.174 0.0931
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Brugia malayi beta-lactamase family protein 0.0043 0.0963 0.0963
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0963 0.0077
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0978 0.0978
Leishmania major hypothetical protein, conserved 0.0043 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Brugia malayi Melibiase family protein 0.0067 0.174 0.174
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.286 0.6377
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.2496 0.5419
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0963 0.144
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0963 0.0077
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0963 0.0077
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Loa Loa (eye worm) acetyltransferase 0.0141 0.4238 0.4238
Brugia malayi acetyltransferase, GNAT family protein 0.0141 0.4238 0.4238
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.286 0.6608
Brugia malayi beta-lactamase family protein 0.0043 0.0963 0.0963
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0776 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.2496 0.2496
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0524 0.0524
Loa Loa (eye worm) hypothetical protein 0.0119 0.3493 0.3493
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2496 0.5419
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0434 0.0434
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.4105 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 0.4238 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.2496 0.5615
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0963 0.139
Onchocerca volvulus 0.0043 0.0963 0.0888
Loa Loa (eye worm) hypothetical protein 0.0027 0.0417 0.0417
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8852 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0434 0.0434
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.174 0.174
Onchocerca volvulus 0.0043 0.0963 0.0888
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0963 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Onchocerca volvulus Huntingtin homolog 0.0119 0.3493 0.5136
Mycobacterium ulcerans beta-lactamase 0.0043 0.0963 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.286 0.6377
Brugia malayi beta-lactamase 0.0043 0.0963 0.0963
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0043 0.0963 0.0963
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0963 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.174 0.3434
Onchocerca volvulus Huntingtin homolog 0.0119 0.3493 0.5136
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2496 0.5419
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.676 0.6442
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0963 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.6389 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Brugia malayi hypothetical protein 0.002 0.0161 0.0161
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.676 0.6442
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0963 0.0963
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 0.4238 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0963 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0893 0.1578
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0963 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0963 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0963 0.0963
Onchocerca volvulus 0.0043 0.0963 0.0888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2496 0.5419
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0963 0.0077
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.174 0.3434
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0893 0.1578
Loa Loa (eye worm) hypothetical protein 0.0119 0.3493 0.3493
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.2496 0.5419
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.2496 0.2496
Mycobacterium ulcerans lipase LipD 0.0043 0.0963 0.5
Brugia malayi intermediate filament protein 0.0028 0.0434 0.0434
Brugia malayi hypothetical protein 0.003 0.0524 0.0524
Brugia malayi Cytochrome P450 family protein 0.0044 0.0978 0.0978
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0963 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0893 0.8398
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.286 0.6377
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6389 0.6035

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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