Detailed information for compound 1401880

Basic information

Technical information
  • TDR Targets ID: 1401880
  • Name: N-[4-[2-[(4-methylphenyl)methylamino]-2-oxoet hyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thia zine-1-carboxamide
  • MW: 432.538 | Formula: C24H24N4O2S
  • H donors: 2 H acceptors: 3 LogP: 3.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccc(cc1)NC(=O)N1CCSc2c1cccn2)NCc1ccc(cc1)C
  • InChi: 1S/C24H24N4O2S/c1-17-4-6-19(7-5-17)16-26-22(29)15-18-8-10-20(11-9-18)27-24(30)28-13-14-31-23-21(28)3-2-12-25-23/h2-12H,13-16H2,1H3,(H,26,29)(H,27,30)
  • InChiKey: HRGJENPCCOFHBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[2-[(4-methylphenyl)methylamino]-2-oxo-ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
  • N-[4-[2-keto-2-[(4-methylbenzyl)amino]ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
  • E867-1030
  • NCGC00126137-01

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
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0446 0.4947
Loa Loa (eye worm) hypothetical protein 0.0028 0.0382 0.0382
Mycobacterium leprae Conserved hypothetical protein 0.011 0.3126 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.026 0.0252
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0902 0.0902
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1025 0.1025
Schistosoma mansoni ran 0.0022 0.0186 0.0186
Echinococcus granulosus importin subunit beta 1 0.003 0.0446 0.0446
Echinococcus multilocularis geminin 0.0175 0.5262 0.5262
Trichomonas vaginalis esterase, putative 0.0043 0.0902 0.2438
Schistosoma mansoni hypothetical protein 0.0175 0.5262 0.5262
Mycobacterium leprae Conserved hypothetical protein 0.011 0.3126 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0186 0.2058
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0902 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 0.5552
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.1214 0.1214
Mycobacterium tuberculosis Conserved protein 0.0043 0.0902 0.104
Brugia malayi beta-lactamase family protein 0.0043 0.0902 0.2887
Toxoplasma gondii ABC1 family protein 0.0043 0.0902 0.4223
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8681 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0902 0.0902
Plasmodium falciparum importin beta, putative 0.003 0.0446 0.2089
Echinococcus multilocularis musashi 0.0028 0.0382 0.0382
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.2137 0.2137
Schistosoma mansoni hypothetical protein 0.0175 0.5262 0.5262
Schistosoma mansoni ran 0.0022 0.0186 0.0186
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0902 0.2438
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0902 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 1
Mycobacterium ulcerans hypothetical protein 0.011 0.3126 1
Echinococcus granulosus Transglutaminase 0.011 0.3126 0.3126
Onchocerca volvulus 0.0043 0.0902 0.059
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 0.5552
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0446 0.4947
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.1214 0.3034
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2137 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.011 0.3126 0.3601
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0446 0.2089
Mycobacterium tuberculosis Conserved hypothetical protein 0.011 0.3126 0.3601
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0382 0.0382
Brugia malayi Thioredoxin family protein 0.011 0.3126 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1025 0.328
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0902 0.2438
Entamoeba histolytica hypothetical protein 0.0024 0.026 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.0382 0.1786
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0902 0.0902
Brugia malayi RNA, U transporter 1 0.0085 0.2267 0.7252
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0902 0.104
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0382 0.1224
Onchocerca volvulus 0.0043 0.0902 0.059
Mycobacterium tuberculosis Conserved protein 0.0043 0.0902 0.104
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.1214 0.1399
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.2137 1
Schistosoma mansoni lamin 0.0028 0.0382 0.0382
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.2137 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1025 0.1025
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 0.5
Onchocerca volvulus 0.0293 0.9189 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0902 0.104
Brugia malayi beta-lactamase 0.0043 0.0902 0.2887
Toxoplasma gondii hypothetical protein 0.0028 0.0382 0.1786
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1025 0.1025
Mycobacterium tuberculosis Conserved protein 0.0043 0.0902 0.104
Loa Loa (eye worm) hypothetical protein 0.003 0.0446 0.0446
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0186 0.0869
Giardia lamblia Transglutaminase/protease, putative 0.011 0.3126 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1025 0.1025
Trichomonas vaginalis importin beta-1, putative 0.0024 0.026 0.0252
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.026 0.2877
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.1214 0.1399
Mycobacterium ulcerans hypothetical protein 0.011 0.3126 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0902 0.104
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0902 0.2438
Schistosoma mansoni lamin 0.0028 0.0382 0.0382
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0902 0.2438
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Echinococcus granulosus lamin 0.0028 0.0382 0.0382
Mycobacterium ulcerans transglutaminase family protein 0.011 0.3126 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.026 0.2877
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.2137 0.6396
Mycobacterium ulcerans putative transglutaminase-like protein 0.011 0.3126 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1025 0.1025
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0186 0.2058
Echinococcus granulosus geminin 0.0175 0.5262 0.5262
Brugia malayi Importin beta-1 subunit 0.003 0.0446 0.1428
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0902 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0902 0.2887
Leishmania major GTP-binding protein, putative 0.0022 0.0186 0.2058
Mycobacterium tuberculosis Long conserved protein 0.011 0.3126 0.3601
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0902 0.2438
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Brugia malayi Probable ClpP-like protease 0.0081 0.2137 0.6836
Mycobacterium tuberculosis Hypothetical protein 0.011 0.3126 0.3601
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0382 0.0382
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.2137 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.0382 0.1786
Echinococcus granulosus intermediate filament protein 0.0028 0.0382 0.0382
Echinococcus multilocularis lamin dm0 0.0028 0.0382 0.0382
Echinococcus granulosus lamin dm0 0.0028 0.0382 0.0382
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1025 0.1025
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0186 0.0869
Schistosoma mansoni importin beta-1 0.003 0.0446 0.0446
Mycobacterium leprae Probable lipase LipE 0.0043 0.0902 0.1898
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0902 0.104
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0902 0.104
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.2137 0.2137
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0186 0.0186
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0186 0.0594
Schistosoma mansoni intermediate filament proteins 0.0028 0.0382 0.0382
Brugia malayi beta-lactamase family protein 0.0043 0.0902 0.2887
Giardia lamblia Hypothetical protein 0.011 0.3126 1
Brugia malayi intermediate filament protein 0.0028 0.0382 0.1224
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0902 0.0902
Plasmodium vivax importin-beta 2, putative 0.003 0.0446 0.2089
Echinococcus multilocularis lamin 0.0028 0.0382 0.0382
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0186 0.0186
Mycobacterium tuberculosis Conserved protein 0.011 0.3126 0.3601
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0902 0.104
Echinococcus multilocularis importin subunit beta 1 0.003 0.0446 0.0446
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0902 0.4223
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0902 0.1898
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0902 0.104
Schistosoma mansoni hypothetical protein 0.011 0.3126 0.3126
Onchocerca volvulus 0.0043 0.0902 0.059
Loa Loa (eye worm) hypothetical protein 0.0027 0.0366 0.0366
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0186 0.0186
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.2137 0.2137
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0902 0.0902
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0186 0.2058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1025 0.1025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1025 0.1025
Echinococcus multilocularis Transglutaminase 0.011 0.3126 0.3126
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.026 0.0252
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0186 0.0869
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0902 0.0902
Trichomonas vaginalis peptide N-glycanase, putative 0.011 0.3126 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.2137 0.2137
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.1214 0.1214
Leishmania major hypothetical protein, conserved 0.0043 0.0902 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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

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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