Detailed information for compound 1516162

Basic information

Technical information
  • TDR Targets ID: 1516162
  • Name: 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2- carbonyl]piperidine-4-carboxamide
  • MW: 390.453 | Formula: C19H22N2O5S
  • H donors: 1 H acceptors: 4 LogP: 1.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)Cc1ccc(o1)C(=O)N1CCC(CC1)C(=O)N
  • InChi: 1S/C19H22N2O5S/c1-13-2-5-16(6-3-13)27(24,25)12-15-4-7-17(26-15)19(23)21-10-8-14(9-11-21)18(20)22/h2-7,14H,8-12H2,1H3,(H2,20,22)
  • InChiKey: GUPWFNADWDOTSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[5-[(4-methylphenyl)sulfonylmethyl]-2-furyl]-oxomethyl]-4-piperidinecarboxamide
  • 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-carbonyl]isonipecotamide
  • 1-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]carbonylpiperidine-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Trichomonas vaginalis glycogen phosphorylase, putative 0.0104 0.1487 0.1905
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0413 0.037
Leishmania major mitochondrial DNA polymerase beta 0.0305 0.6516 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.2487 0.3399
Onchocerca volvulus 0.02 0.388 0.5244
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.2896 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0104 0.1487 0.3832
Trichomonas vaginalis glycogen phosphorylase, putative 0.0104 0.1487 0.1905
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.388 0.615
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0305 0.6516 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.388 0.615
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.388 0.615
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2487 0.3399
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.388 0.615
Entamoeba histolytica protein tyrosine phosphatase, putative 0.02 0.388 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0138 0.2335 0.8062
Trichomonas vaginalis set domain proteins, putative 0.0286 0.605 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.02 0.388 1
Toxoplasma gondii hypothetical protein 0.0049 0.0101 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.6516 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.02 0.388 0.3414
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.0413 0.037
Schistosoma mansoni glycogen phosphorylase 0.0104 0.1487 0.1487
Entamoeba histolytica protein tyrosine phosphatase, putative 0.02 0.388 1
Trypanosoma brucei RNA helicase, putative 0.0135 0.2251 0.3012
Mycobacterium ulcerans hypothetical protein 0.016 0.2896 0.7465
Entamoeba histolytica glycogen phosphorylase, putative 0.0104 0.1487 0.3832
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.02 0.388 0.3414
Schistosoma mansoni hypothetical protein 0.0135 0.2251 0.2251
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0383 0.8497 0.8497
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.388 0.615
Brugia malayi Pre-SET motif family protein 0.0251 0.5179 0.5266
Chlamydia trachomatis glycogen phosphorylase 0.0104 0.1487 0.5
Onchocerca volvulus 0.0286 0.605 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5179 0.5266
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2487 0.3643
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0383 0.8497 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0383 0.8497 1
Schistosoma mansoni glycogen phosphorylase 0.0104 0.1487 0.1487
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.388 0.615
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0383 0.8497 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0383 0.8497 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0305 0.6516 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.02 0.388 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 9.285 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) 10.4179 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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