Detailed information for compound 1294963

Basic information

Technical information
  • TDR Targets ID: 1294963
  • Name: 1-(4-benzylpiperazin-1-yl)propan-2-yl furan-2 -carboxylate hydrochloride
  • MW: 364.866 | Formula: C19H25ClN2O3
  • H donors: 0 H acceptors: 1 LogP: 3.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)c1ccco1)CN1CCN(CC1)Cc1ccccc1.Cl
  • InChi: 1S/C19H24N2O3.ClH/c1-16(24-19(22)18-8-5-13-23-18)14-20-9-11-21(12-10-20)15-17-6-3-2-4-7-17;/h2-8,13,16H,9-12,14-15H2,1H3;1H
  • InChiKey: POORCJLFSAODSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(4-benzylpiperazin-1-yl)-1-methyl-ethyl] furan-2-carboxylate hydrochloride
  • 2-furancarboxylic acid [2-(4-benzyl-1-piperazinyl)-1-methylethyl] ester hydrochloride
  • furan-2-carboxylic acid [2-(4-benzylpiperazin-1-yl)-1-methyl-ethyl] ester hydrochloride
  • 1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl furan-2-carboxylate hydrochloride
  • T5296926

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
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 Smad4 0.0018 0.0144 0.0208
Brugia malayi Isocitrate dehydrogenase 0.0082 0.1097 0.1097
Loa Loa (eye worm) MH2 domain-containing protein 0.0257 0.37 0.37
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0583 1
Schistosoma mansoni smad1 5 8 and 0.0018 0.0144 0.0208
Echinococcus granulosus tar DNA binding protein 0.0474 0.6903 1
Loa Loa (eye worm) nuclear factor I 0.001 0.0028 0.0028
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.1151 0.1668
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.2478 0.359
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.1151 1
Schistosoma mansoni tar DNA-binding protein 0.0474 0.6903 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0082 0.1097 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0216 0.3085 0.4468
Loa Loa (eye worm) latrophilin receptor protein 2 0.0216 0.3085 0.3085
Trypanosoma cruzi PAB1-binding protein , putative 0.016 0.2249 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.001 0.0031 0.0045
Loa Loa (eye worm) hypothetical protein 0.016 0.2249 0.2249
Brugia malayi MH2 domain containing protein 0.0018 0.0144 0.0144
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Plasmodium falciparum ataxin-2 like protein, putative 0.016 0.2249 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.001 0.0031 0.0031
Brugia malayi latrophilin 2 splice variant baaae 0.0467 0.6799 0.6799
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0647 0.0937
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0398 0.5788 0.8384
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0072 0.0944 0.1368
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0082 0.1097 0.1589
Toxoplasma gondii LsmAD domain-containing protein 0.016 0.2249 1
Brugia malayi TAR-binding protein 0.0474 0.6903 0.6903
Loa Loa (eye worm) transcription factor SMAD2 0.0257 0.37 0.37
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 1
Loa Loa (eye worm) TAR-binding protein 0.0474 0.6903 0.6903
Loa Loa (eye worm) hypothetical protein 0.001 0.0031 0.0031
Trypanosoma brucei PAB1-binding protein , putative 0.016 0.2249 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0072 0.0944 0.1368
Brugia malayi MH1 domain containing protein 0.001 0.0028 0.0028
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.2478 0.359
Brugia malayi MH1 domain containing protein 0.0018 0.0144 0.0144
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0082 0.1097 0.1589
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0715 0.6412
Loa Loa (eye worm) hypothetical protein 0.0216 0.3085 0.3085
Schistosoma mansoni unc-13 (munc13) 0.001 0.0031 0.0045
Toxoplasma gondii isocitrate dehydrogenase 0.0082 0.1097 0.4028
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0647 1
Leishmania major hypothetical protein, conserved 0.016 0.2249 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 0.5
Echinococcus multilocularis Smad4 0.0018 0.0144 0.0208
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0647 0.1692
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.001 0.0031 0.0045
Schistosoma mansoni smad 0.0018 0.0144 0.0208
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0647 0.1692
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0082 0.1097 0.1589
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0086 0.1151 0.1151
Brugia malayi isocitrate dehydrogenase 0.0082 0.1097 0.1097
Schistosoma mansoni tar DNA-binding protein 0.0474 0.6903 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0733 0.2138
Schistosoma mansoni hypothetical protein 0.0216 0.3085 0.4468
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0144 0.0208
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.001 0.0031 0.0045
Schistosoma mansoni isocitrate dehydrogenase 0.001 0.0031 0.0045
Brugia malayi hypothetical protein 0.016 0.2249 0.2249
Brugia malayi Probable isocitrate dehydrogenase 0.001 0.0031 0.0031
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0082 0.1097 0.4808
Loa Loa (eye worm) isocitrate dehydrogenase 0.0082 0.1097 0.1097
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0715 0.1035
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1151 0.431
Schistosoma mansoni hypothetical protein 0.0165 0.233 0.3375
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0715 0.6412
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 1
Echinococcus granulosus geminin 0.0165 0.233 0.3375
Schistosoma mansoni tar DNA-binding protein 0.0474 0.6903 1
Echinococcus multilocularis geminin 0.0165 0.233 0.3375
Loa Loa (eye worm) RNA binding protein 0.0474 0.6903 0.6903
Schistosoma mansoni hypothetical protein 0.0072 0.0944 0.1368
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.2405 0.3484
Loa Loa (eye worm) hypothetical protein 0.0467 0.6799 0.6799
Brugia malayi hypothetical protein 0.0103 0.141 0.141
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0715 0.6101
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0647 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 0.431
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.001 0.0031 0.0031
Brugia malayi RNA binding protein 0.0474 0.6903 0.6903
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0144 0.0208
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.1151 0.1668
Echinococcus granulosus GPCR family 2 0.0216 0.3085 0.4468
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.001 0.001
Brugia malayi RNA recognition motif domain containing protein 0.0474 0.6903 0.6903
Brugia malayi MH2 domain containing protein 0.0018 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0165 0.233 0.3375
Echinococcus granulosus dnaJ subfamily B 0.0398 0.5788 0.8384
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0216 0.3085 0.3085
Schistosoma mansoni tar DNA-binding protein 0.0474 0.6903 1
Schistosoma mansoni cpg binding protein 0.003 0.0322 0.0466
Echinococcus multilocularis isocitrate dehydrogenase 0.0082 0.1097 0.1589
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.1151 0.431
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0144 0.0208
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0082 0.1097 0.1589
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.1151 0.1668
Toxoplasma gondii isocitrate dehydrogenase 0.0082 0.1097 0.4028
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0216 0.3085 0.4468
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.001 0.0031 0.0031
Brugia malayi MH1 domain containing protein 0.0018 0.0144 0.0144
Echinococcus multilocularis smad 0.0018 0.0144 0.0208
Echinococcus granulosus Smad4 0.0018 0.0144 0.0208
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0763 0.1105
Echinococcus granulosus cpg binding protein 0.003 0.0322 0.0466
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0715 0.1035
Echinococcus granulosus isocitrate dehydrogenase NAD 0.001 0.0031 0.0045
Brugia malayi Latrophilin receptor protein 2 0.0216 0.3085 0.3085
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0012 0.0012
Echinococcus multilocularis GPCR, family 2 0.0216 0.3085 0.4468
Schistosoma mansoni hypothetical protein 0.0216 0.3085 0.4468
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0082 0.1097 0.1589
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0583 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0017
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0474 0.6903 0.6903
Schistosoma mansoni hypothetical protein 0.0216 0.3085 0.4468
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.001 0.0031 0.0045
Schistosoma mansoni hypothetical protein 0.0467 0.6799 0.9849
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.001 0.0031 0.0031
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0082 0.1097 0.4028
Echinococcus multilocularis tar DNA binding protein 0.0474 0.6903 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0082 0.1097 0.1589
Plasmodium falciparum ataxin-2 like protein, putative 0.016 0.2249 1
Trypanosoma cruzi PAB1-binding protein , putative 0.016 0.2249 1
Plasmodium vivax ataxin-2 like protein, putative 0.016 0.2249 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0583 0.1362
Brugia malayi Smad1 0.0018 0.0144 0.0144
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0144 0.0208
Brugia malayi MH1 domain containing protein 0.001 0.0028 0.0028
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0029 0.0321 0.2583
Schistosoma mansoni tar DNA-binding protein 0.0474 0.6903 1
Schistosoma mansoni smad1 5 8 and 0.0018 0.0144 0.0208
Brugia malayi CXXC zinc finger family protein 0.0028 0.0298 0.0298
Echinococcus multilocularis dnaJ subfamily B 0.0398 0.5788 0.8384
Loa Loa (eye worm) acetyltransferase 0.0175 0.2478 0.2478
Schistosoma mansoni cpg binding protein 0.003 0.0322 0.0466
Schistosoma mansoni smad1 5 8 and 0.0018 0.0144 0.0208
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.2478 0.2478
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0017
Schistosoma mansoni hypothetical protein 0.0216 0.3085 0.4468
Loa Loa (eye worm) Smad1 0.0018 0.0144 0.0144
Brugia malayi MH2 domain containing protein 0.0257 0.37 0.37
Echinococcus multilocularis cpg binding protein 0.003 0.0322 0.0466
Brugia malayi Probable isocitrate dehydrogenase 0.001 0.0031 0.0031
Schistosoma mansoni cpg binding protein 0.0028 0.0298 0.0432
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0144 0.0144
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0144 0.0208
Echinococcus granulosus smad 0.0018 0.0144 0.0208
Brugia malayi Probable ClpP-like protease 0.0086 0.1151 0.1151
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1151 0.431
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0082 0.1097 0.4028
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.1151 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0647 0.1692
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0216 0.3085 0.4468
Onchocerca volvulus 0.0028 0.0298 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0216 0.3085 0.4468

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1259 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 11.6891 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.