Detailed information for compound 823494

Basic information

Technical information
  • TDR Targets ID: 823494
  • Name: 4-methyl-N-[(2-methylphenyl)methyl]-1,1-dioxo -5-(4-propan-2-ylphenyl)-1,2-thiazol-3-amine
  • MW: 368.492 | Formula: C21H24N2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(c2ccc(cc2)C(C)C)S(=O)(=O)N=C1NCc1ccccc1C
  • InChi: 1S/C21H24N2O2S/c1-14(2)17-9-11-18(12-10-17)20-16(4)21(23-26(20,24)25)22-13-19-8-6-5-7-15(19)3/h5-12,14H,13H2,1-4H3,(H,22,23)
  • InChiKey: NSDQRSRMYGNVJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-isopropylphenyl)-4-methyl-N-[(2-methylphenyl)methyl]-1,1-dioxo-isothiazol-3-amine
  • 5-(4-isopropylphenyl)-4-methyl-N-[(2-methylphenyl)methyl]-1,1-dioxo-3-isothiazolamine
  • [5-(4-isopropylphenyl)-1,1-diketo-4-methyl-isothiazol-3-yl]-(2-methylbenzyl)amine
  • NCGC00120212-01
  • E013-3080

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Onchocerca volvulus 0.0043 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2313 0.4889 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0651 0.1336 0.1336
Plasmodium falciparum transporter, putative 0.0025 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.2313 0.4889 1
Brugia malayi beta-lactamase family protein 0.0043 0.0039 0.0039
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0039 0.0039
Treponema pallidum sodium- and chloride- dependent transporter 0.015 0.0266 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Echinococcus multilocularis vesicular acetylcholine transporter 0.4704 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.4704 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Brugia malayi ERG2 and Sigma1 receptor like protein 0.2313 0.4889 0.4889
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0039 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0039 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0266 0.0266
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0039 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.1182 0.2472 0.2472
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Schistosoma mansoni sodium/chloride dependent transporter 0.015 0.0266 0.0266
Loa Loa (eye worm) beta-lactamase 0.0043 0.0039 0.0039
Brugia malayi beta-lactamase family protein 0.0043 0.0039 0.0039
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0039 0.0039
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0039 0.0039
Echinococcus multilocularis serotonin transporter 0.015 0.0266 0.0266
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0039 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0039 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0039 0.5
Echinococcus granulosus serotonin transporter 0.015 0.0266 0.0266
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0539 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0039 0.5
Onchocerca volvulus 0.0043 0.0039 0.0039
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.4704 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.015 0.0266 0.0266
Onchocerca volvulus 0.0043 0.0039 0.0039
Mycobacterium ulcerans hypothetical protein 0.0043 0.0039 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.015 0.0266 0.0266
Loa Loa (eye worm) serotonin transporter b 0.015 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0043 0.0039 0.0039
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.4704 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0039 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0039 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0039 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0039 0.0039
Trypanosoma brucei C-8 sterol isomerase, putative 0.2313 0.4889 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0266 0.0266
Loa Loa (eye worm) norepinephrine transporter 0.015 0.0266 0.0266
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.015 0.0266 0.0266
Onchocerca volvulus 0.015 0.0266 0.0266
Plasmodium falciparum amino acid transporter, putative 0.0025 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.2313 0.4889 0.4889
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0025 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.015 0.0266 0.0266
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0039 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.4704 1 1
Brugia malayi beta-lactamase 0.0043 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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

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.

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