Detailed information for compound 1371801

Basic information

Technical information
  • TDR Targets ID: 1371801
  • Name: 2-[[4-methoxy-3-(morpholine-4-carbonyl)phenyl ]sulfonylamino]-N-prop-2-enylbenzamide
  • MW: 459.515 | Formula: C22H25N3O6S
  • H donors: 2 H acceptors: 4 LogP: 1.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)N1CCOCC1)OC
  • InChi: 1S/C22H25N3O6S/c1-3-10-23-21(26)17-6-4-5-7-19(17)24-32(28,29)16-8-9-20(30-2)18(15-16)22(27)25-11-13-31-14-12-25/h3-9,15,24H,1,10-14H2,2H3,(H,23,26)
  • InChiKey: ANKSYDQYGLONKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-allyl-2-[[4-methoxy-3-(morpholine-4-carbonyl)phenyl]sulfonylamino]benzamide
  • N-allyl-2-[[4-methoxy-3-(morpholino-oxomethyl)phenyl]sulfonylamino]benzamide
  • 2-[(4-methoxy-3-morpholin-4-ylcarbonyl-phenyl)sulfonylamino]-N-prop-2-enyl-benzamide
  • N-Allyl-2-[4-methoxy-3-(morpholine-4-carbonyl)-benzenesulfonylamino]-benzamide
  • ASN 14579543

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.3764 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.3764 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.2832 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.1759 0.6212
Onchocerca volvulus 0.0085 0.0873 0.3084
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0073 0.0311 0.5
Echinococcus granulosus thymidylate synthase 0.0104 0.1759 1
Echinococcus multilocularis thymidylate synthase 0.0104 0.1759 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0073 0.0311 0.1098
Plasmodium vivax proteasome subunit beta type-5, putative 0.0073 0.0311 0.0826
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.3764 1
Plasmodium falciparum proteasome subunit beta type-5 0.0073 0.0311 0.0826
Mycobacterium ulcerans thymidylate synthase 0.0104 0.1759 1
Onchocerca volvulus 0.0126 0.2832 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.0311 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0073 0.0311 0.0826
Brugia malayi thymidylate synthase 0.0104 0.1759 0.6212
Echinococcus multilocularis proteasome (prosome, macropain) 0.0073 0.0311 0.1767
Onchocerca volvulus 0.0104 0.1759 0.6212
Toxoplasma gondii proteasome subunit beta type, putative 0.0073 0.0311 0.0826
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0073 0.0311 0.1098
Loa Loa (eye worm) hypothetical protein 0.0126 0.2832 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.1759 0.1495
Loa Loa (eye worm) thymidylate synthase 0.0104 0.1759 0.6212
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.3764 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0073 0.0311 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.3764 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.2832 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.3764 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0073 0.0311 0.0826
Echinococcus granulosus proteasome prosome macropain 0.0073 0.0311 0.1767
Brugia malayi Proteasome A-type and B-type family protein 0.0073 0.0311 0.1098
Brugia malayi Trypsin family protein 0.0126 0.2832 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0073 0.0311 0.0826
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.1759 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.2832 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 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) 7.0795 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.