Detailed information for compound 1241530

Basic information

Technical information
  • TDR Targets ID: 1241530
  • Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1 -yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6-me thoxy-1H-quinolin-2-one
  • MW: 543.617 | Formula: C29H33N7O4
  • H donors: 1 H acceptors: 5 LogP: 3.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)cc(c(n2)O)C(c1nnnn1C1CCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C29H33N7O4/c1-38-22-7-8-24-20(15-22)16-23(29(37)30-24)27(28-31-32-33-36(28)21-4-2-3-5-21)35-12-10-34(11-13-35)17-19-6-9-25-26(14-19)40-18-39-25/h6-9,14-16,21,27H,2-5,10-13,17-18H2,1H3,(H,30,37)
  • InChiKey: DSWIQCVIXIHHHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-(1-cyclopentyl-5-tetrazolyl)methyl]-6-methoxy-1H-quinolin-2-one
  • 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-carbostyril
  • 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
  • ASN 03777494
  • 3-[(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-6-methoxy-1H-quinolin-2-one
  • MLS000523403
  • SMR000123381

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4225 0.3655
Trichomonas vaginalis helicase, putative 0.0008 0.052 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4225 0.3642
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0917 0.0311
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7064 0.6768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7064 0.7064
Schistosoma mansoni cpg binding protein 0.0037 0.4498 0.4498
Schistosoma mansoni cpg binding protein 0.0037 0.4498 0.4498
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.052 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0122 0.0122
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7064 0.6774
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7064 0.6868
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7064 0.7064
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.9595 0.9595
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.851 0.5
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0625 0.0625
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.052 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Brugia malayi TAR-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.052 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.4498 0.4131
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7064 0.6868
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4498 0.4131
Onchocerca volvulus 0.0035 0.4225 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7064 0.7064
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7064 0.6868
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0917 0.0311
Schistosoma mansoni cpg binding protein 0.0035 0.4225 0.4225
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.052 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7064 0.6868

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 11.6891 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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.