Detailed information for compound 1414094

Basic information

Technical information
  • TDR Targets ID: 1414094
  • Name: [4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl -1-benzofuran-2-yl)methanone
  • MW: 350.411 | Formula: C21H22N2O3
  • H donors: 0 H acceptors: 1 LogP: 4.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1oc2c(c1C)cccc2
  • InChi: 1S/C21H22N2O3/c1-15-16-7-3-5-9-18(16)26-20(15)21(24)23-13-11-22(12-14-23)17-8-4-6-10-19(17)25-2/h3-10H,11-14H2,1-2H3
  • InChiKey: SQZJIWBDRFFQNA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylbenzofuran-2-yl)methanone
  • [4-(2-methoxyphenyl)-1-piperazinyl]-(3-methyl-2-benzofuranyl)methanone
  • Oprea1_224190
  • ZINC04057814
  • IVK/1269435
  • Oprea1_737156
  • MLS000056648
  • SMR000060340

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 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
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
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein 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
Neospora caninum Bromodomain containing protein, related 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
Cryptosporidium hominis histone acetyltransferase 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
Trichomonas vaginalis bromodomain-containing protein, putative 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
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 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
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase 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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 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
Plasmodium berghei 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
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
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
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.3055 0.8591 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.3055 0.8591 1
Echinococcus granulosus geminin 0.0205 0.0438 0.0438
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0937 0.2534 0.2254
Schistosoma mansoni hypothetical protein 0.0205 0.0438 0.0088
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0178 0.0361 0.0337
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0178 0.0361 0.0337
Brugia malayi ribonucleotide reductase 2 0.0178 0.0361 0.0008
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0178 0.0361 0.0337
Chlamydia trachomatis transcriptional repressor NrdR 0.0492 0.1262 0.0935
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.3055 0.8591 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.3547 1 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.3547 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0178 0.0361 0.0361
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.1098 0.2995 0.32
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.3547 1 1
Echinococcus multilocularis geminin 0.0205 0.0438 0.0088
Schistosoma mansoni hypothetical protein 0.0205 0.0438 0.0088
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0339 0.0339
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.3055 0.8591 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.3547 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.3547 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0178 0.0361 0.0008
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.3547 1 1
Mycobacterium leprae conserved hypothetical protein 0.0492 0.1262 0.1444
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.3547 1 1
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0178 0.0361 0.0008
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.3547 1 1
Mycobacterium ulcerans transcriptional regulator NrdR 0.0492 0.1262 0.1444
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.3547 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0178 0.0361 0.0008
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0178 0.0361 0.0361
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.3547 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0178 0.0361 0.0337
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.3547 1 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0492 0.1262 0.1094
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.3547 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0178 0.0361 0.0337
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.3055 0.8591 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0178 0.0361 0.0361
Plasmodium vivax ribonucleotide reductase small subunit, putative 0.006 0.0025 0.0025

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.636 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 23.1093 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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