Detailed information for compound 1230554

Basic information

Technical information
  • TDR Targets ID: 1230554
  • Name: methyl 4-[(1-methylsulfonylpiperidine-4-carbo nyl)amino]benzoate
  • MW: 340.395 | Formula: C15H20N2O5S
  • H donors: 1 H acceptors: 4 LogP: 0.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C15H20N2O5S/c1-22-15(19)12-3-5-13(6-4-12)16-14(18)11-7-9-17(10-8-11)23(2,20)21/h3-6,11H,7-10H2,1-2H3,(H,16,18)
  • InChiKey: NUQPBQGXQKBZAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(1-methylsulfonyl-4-piperidinyl)-oxomethyl]amino]benzoic acid methyl ester
  • 4-[(1-mesylpiperidine-4-carbonyl)amino]benzoic acid methyl ester
  • methyl 4-[(1-methylsulfonylpiperidin-4-yl)carbonylamino]benzoate
  • MLS000075467
  • SMR000014280
  • ZINC00210366
  • BAS 07220816
  • EU-0082561
  • 4-[(1-Methanesulfonyl-piperidine-4-carbonyl)-amino]-benzoic acid methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cpg binding protein 0.0031 0.1921 0.1921
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.3348 0.3253
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0221 0.0081
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0853 0.0722
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0853 0.0722
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.4398 0.4318
Schistosoma mansoni cpg binding protein 0.003 0.1801 0.1801
Schistosoma mansoni GTP-binding protein alpha subunit 0.0006 0.0141 0.0141
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0006 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.0035 0.2193 0.2082
Schistosoma mansoni hypothetical protein 0.0016 0.0853 0.0853
Schistosoma mansoni GTP-binding protein alpha subunit 0.0006 0.0141 0.0141
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0006 0.0141 0.0141
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0341 0.0203
Echinococcus granulosus cpg binding protein 0.0031 0.1921 0.1805
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.2341 0.2232
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.3348 0.3253
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 1 1
Schistosoma mansoni transient receptor potential channel 4 0.01 0.6804 0.6804
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0006 0.0141 0.0141
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0221 0.0221
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0221 0.0081
Loa Loa (eye worm) hypothetical protein 0.0052 0.3348 0.3253
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0006 0.0141 0.0141
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0349 0.0211
Brugia malayi CXXC zinc finger family protein 0.003 0.1801 0.1684
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.2341 0.2232
Echinococcus granulosus GPCR family 2 0.0016 0.0853 0.0722
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0006 0.0141 0.0141
Echinococcus multilocularis transient receptor potential gamma protein 0.01 0.6804 0.6758
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Schistosoma mansoni transient receptor potential channel 0.0066 0.4398 0.4398
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.2341 0.2232
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0006 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0016 0.0853 0.0853
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.6567 0.6518
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0175 1
Echinococcus multilocularis cpg binding protein 0.0031 0.1921 0.1805
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 1 1
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0006 0.0141 0.0141
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0221 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.4398 0.4318
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.2193 0.2082
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0006 0.0141 0.0141
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0349 0.0211
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.3682 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.4398 0.4318
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0853 0.0722
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.4398 0.4318
Loa Loa (eye worm) hypothetical protein 0.0016 0.0853 0.0722
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1801 0.1684
Echinococcus granulosus transient receptor potential gamma protein 0.01 0.6804 0.6758
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0006 0.0141 0.0141
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0853 0.0722
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0175 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0853 0.0722
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.3348 0.3253
Loa Loa (eye worm) hypothetical protein 0.0063 0.4161 0.4078
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 1 1
Schistosoma mansoni transient receptor potential channel 0.0066 0.4398 0.4398
Loa Loa (eye worm) hypothetical protein 0.01 0.6804 0.6758
Schistosoma mansoni hypothetical protein 0.0035 0.2193 0.2193
Loa Loa (eye worm) hypothetical protein 0.0034 0.2104 0.1991
Entamoeba histolytica G protein alpha subunit, putative 0.0006 0.0141 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0221 0.0081
Schistosoma mansoni hypothetical protein 0.0016 0.0853 0.0853
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Onchocerca volvulus 0.003 0.1801 1
Schistosoma mansoni transient receptor potential channel 0.01 0.6804 0.6804
Brugia malayi Transient-receptor-potential like protein 0.0037 0.2341 0.2232
Trichomonas vaginalis helicase, putative 0.0007 0.0175 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0853 0.0722
Schistosoma mansoni hypothetical protein 0.0016 0.0853 0.0853
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.6567 0.6518
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Schistosoma mansoni cpg binding protein 0.0031 0.1921 0.1921
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0175 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0175 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0006 0.0141 0.0141
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0853 0.0722
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.4158 0.4158
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 1 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0006 0.0141 0.0141
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0853 0.0722
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0349 0.0211

Activities

Activity type Activity value Assay description Source 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) 18.526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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) = 79.4328 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) 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
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

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.

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