Detailed information for compound 1347177

Basic information

Technical information
  • TDR Targets ID: 1347177
  • Name: cyclobutyl-[6-[3-methyl-4-(3-methylphenyl)pip erazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin- 1-yl]methanone
  • MW: 467.624 | Formula: C26H33N3O3S
  • H donors: 0 H acceptors: 3 LogP: 4.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)N1CCN(CC1C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CCC1
  • InChi: 1S/C26H33N3O3S/c1-19-6-3-10-23(16-19)28-15-14-27(18-20(28)2)33(31,32)24-11-12-25-22(17-24)9-5-13-29(25)26(30)21-7-4-8-21/h3,6,10-12,16-17,20-21H,4-5,7-9,13-15,18H2,1-2H3
  • InChiKey: CCBUBOQPELWZPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • cyclobutyl-[6-[[3-methyl-4-(3-methylphenyl)-1-piperazinyl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
  • G855-2058
  • NCGC00135454-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta 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
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
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
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0336 0.9061 1
Toxoplasma gondii DNA polymerase 0.0336 0.9061 1
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0336 0.9061 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0111 0.1665 0.1602
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0336 0.9061 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0336 0.9061 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0336 0.9061 0.8873
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0336 0.9061 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0275 0.7039 0.7016
Loa Loa (eye worm) hypothetical protein 0.0062 0.0045 0.005
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0336 0.9061 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.3691 0.2431
Loa Loa (eye worm) hypothetical protein 0.0062 0.0045 0.005
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0336 0.9061 1
Trichomonas vaginalis DNA polymerase II, putative 0.0111 0.1665 0.1797
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4332 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3691 0.3643
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0111 0.1665 0.1797
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3691 0.2431
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0111 0.1665 0.1838
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0062 0.0045 0.005
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0111 0.1665 0.1838
Mycobacterium ulcerans hypothetical protein 0.0192 0.4332 0.5
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0336 0.9061 0.9054
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0336 0.9061 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0111 0.1665 0.1797
Brugia malayi DNA polymerase delta catalytic subunit 0.0336 0.9061 1
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0111 0.1665 0.1797
Loa Loa (eye worm) hypothetical protein 0.0111 0.1665 0.1838
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0336 0.9061 1
Brugia malayi DNA polymerase family B containing protein 0.0111 0.1665 0.1838
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0336 0.9061 0.8873
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1665 0.1602
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0336 0.9061 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1665 0.1602

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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) 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) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
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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