Detailed information for compound 1379040

Basic information

Technical information
  • TDR Targets ID: 1379040
  • Name: 2-(2-chlorophenyl)-7-[[4-[2-(3-methylphenoxy) acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiaz olo[2,3-b]pyrimidin-5-one
  • MW: 510.008 | Formula: C25H24ClN5O3S
  • H donors: 0 H acceptors: 2 LogP: 3.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cccc(c1)OCC(=O)N1CCN(CC1)Cc1cc(=O)n2c(n1)sc(n2)c1ccccc1Cl
  • InChi: 1S/C25H24ClN5O3S/c1-17-5-4-6-19(13-17)34-16-23(33)30-11-9-29(10-12-30)15-18-14-22(32)31-25(27-18)35-24(28-31)20-7-2-3-8-21(20)26/h2-8,13-14H,9-12,15-16H2,1H3
  • InChiKey: XLAIXJLQRSCTEL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-chlorophenyl)-7-[[4-[2-(3-methylphenoxy)-1-oxoethyl]-1-piperazinyl]methyl]-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one
  • 2-(2-chlorophenyl)-7-[[4-[2-(3-methylphenoxy)ethanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one
  • G768-0312
  • NCGC00134024-01

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
Echinococcus granulosus beta-adrenergic receptor kinase 0.0295 0.3837 0.3837
Echinococcus multilocularis axis inhibition protein axin 0.0042 0.0414 0.0414
Schistosoma mansoni regulator of G protein signaling 0.0042 0.0414 0.0414
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0118 0.1447 0.3174
Entamoeba histolytica hypothetical protein 0.0042 0.0414 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0432 1
Schistosoma mansoni axis inhibition protein axin 0.0042 0.0414 0.0414
Leishmania major importin beta-1 subunit, putative 0.0026 0.0201 0.1252
Schistosoma mansoni serine/threonine protein kinase 0.016 0.2018 0.2018
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0235 0.2554
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0118 0.1447 0.1447
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0432 0.5
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0042 0.0414 0.0414
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0235 0.2554
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0446 0.0978
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0446 0.2209
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0295 0.3837 0.8418
Echinococcus granulosus importin subunit beta 1 0.0033 0.0284 0.0284
Brugia malayi hypothetical protein 0.0029 0.0235 0.1165
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Schistosoma mansoni hypothetical protein 0.0013 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Echinococcus multilocularis axis inhibition protein axin 0.0042 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Echinococcus granulosus Regulator of G protein signaling 20 0.0042 0.0414 0.0414
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0029 0.0235 0.0516
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0432 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0168 0.5
Brugia malayi PXA domain containing protein 0.0042 0.0414 0.2051
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0168 0.0168
Echinococcus multilocularis expressed protein 0.0042 0.0414 0.0414
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3608 1
Onchocerca volvulus Huntingtin homolog 0.0141 0.1751 1
Echinococcus multilocularis regulator of G protein signaling 3 0.0042 0.0414 0.0414
Brugia malayi beta-lactamase 0.0043 0.0432 0.2141
Brugia malayi Regulator of G protein signaling domain containing protein 0.0042 0.0414 0.2051
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0042 0.0414 0.0414
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0284 0.0284
Plasmodium vivax importin-beta 2, putative 0.0033 0.0284 0.4412
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0253 0.3266 0.3266
Schistosoma mansoni regulator of G protein signaling 0.0042 0.0414 0.0414
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0432 0.5
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0042 0.0414 0.9316
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0042 0.0414 0.0414
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0033 0.0284 0.0624
Mycobacterium ulcerans hypothetical protein 0.0043 0.0432 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0042 0.0414 0.0414
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.016 0.2018 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0284 0.4412
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0432 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0432 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0432 0.5
Schistosoma mansoni ran 0.0024 0.0168 0.0168
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0432 1
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0235 0.2554
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Schistosoma mansoni hypothetical protein 0.0348 0.4558 0.4558
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Echinococcus granulosus axis inhibition protein axin 0.0042 0.0414 0.0414
Echinococcus granulosus expressed protein 0.0042 0.0414 0.0414
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0284 0.4412
Toxoplasma gondii ABC1 family protein 0.0043 0.0432 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0141 0.1751 0.3841
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0432 0.0948
Brugia malayi Regulator of G protein signaling domain containing protein 0.0042 0.0414 0.2051
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0235 0.5789
Schistosoma mansoni serine/threonine protein kinase 0.0295 0.3837 0.3837
Echinococcus granulosus snurportin 1 0.0348 0.4558 0.4558
Echinococcus multilocularis beta adrenergic receptor kinase 0.0295 0.3837 0.3837
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0284 0.4412
Schistosoma mansoni regulator of G protein signaling 0.0042 0.0414 0.0414
Entamoeba histolytica hypothetical protein 0.0026 0.0201 0.1344
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0201 0.1252
Onchocerca volvulus 0.0043 0.0432 0.2467
Schistosoma mansoni serine/threonine protein kinase 0.0295 0.3837 0.3837
Echinococcus granulosus regulator of G protein signaling 7 0.0042 0.0414 0.0414
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0019 0.0019
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Loa Loa (eye worm) hypothetical protein 0.0141 0.1751 0.3841
Trichomonas vaginalis esterase, putative 0.0043 0.0432 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0168 0.0168
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0042 0.0414 0.0414
Schistosoma mansoni ran 0.0024 0.0168 0.0168
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0019 0.0019
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0432 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.0253 0.3266 0.3266
Echinococcus multilocularis regulator of G protein signaling 0.0042 0.0414 0.0414
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0446 0.0446
Schistosoma mansoni regulator of G protein signaling 0.0042 0.0414 0.0414
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0446 0.0446
Brugia malayi beta-lactamase family protein 0.0043 0.0432 0.2141
Mycobacterium ulcerans beta-lactamase 0.0043 0.0432 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0432 0.0432
Schistosoma mansoni axis inhibition protein axin 0.0042 0.0414 0.0414
Onchocerca volvulus 0.0043 0.0432 0.2467
Brugia malayi hypothetical protein 0.0042 0.0414 0.2051
Echinococcus granulosus axis inhibition protein axin 0.0042 0.0414 0.0414
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0446 0.0446
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0118 0.1447 0.3174
Brugia malayi hypothetical protein 0.0042 0.0414 0.2051
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0432 0.5
Echinococcus granulosus regulator of G protein signaling 3 0.0042 0.0414 0.0414
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Brugia malayi A-kinase anchor protein 10, precursor 0.0042 0.0414 0.2051
Entamoeba histolytica hypothetical protein 0.0042 0.0414 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0432 0.2141
Mycobacterium ulcerans lipase LipD 0.0043 0.0432 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0042 0.0414 0.2051
Echinococcus granulosus regulator of G protein signaling 7 0.0042 0.0414 0.0414
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0201 0.1252
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0042 0.0414 0.0908
Brugia malayi beta-lactamase family protein 0.0043 0.0432 0.2141
Echinococcus multilocularis regulator of G protein signaling 7 0.0042 0.0414 0.0414
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0432 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0432 1
Onchocerca volvulus 0.0043 0.0432 0.2467
Loa Loa (eye worm) beta-lactamase 0.0043 0.0432 0.0948
Loa Loa (eye worm) RGS-3 protein 0.0042 0.0414 0.0908
Echinococcus multilocularis regulator of G protein signaling 3 0.0042 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0432 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Leishmania major hypothetical protein, conserved 0.0029 0.0235 0.2554
Echinococcus multilocularis Regulator of G protein signaling 20 0.0042 0.0414 0.0414
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0235 0.2554
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0201 0.1252
Onchocerca volvulus Huntingtin homolog 0.0141 0.1751 1
Brugia malayi PXA domain containing protein 0.0042 0.0414 0.2051
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0414 0.9316
Brugia malayi regulator of G-protein signaling rgs-7 0.0042 0.0414 0.2051
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0432 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Brugia malayi RNA, U transporter 1 0.0093 0.1099 0.5445
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0201 0.1252
Brugia malayi hypothetical protein 0.0019 0.0096 0.0476
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0446 0.0446
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0168 0.0831
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.016 0.2018 0.4427
Entamoeba histolytica hypothetical protein 0.0042 0.0414 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0042 0.0414 0.0414
Schistosoma mansoni importin beta-1 0.0033 0.0284 0.0284
Schistosoma mansoni microtubule-associated protein tau 0.0749 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0414 0.0908
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0118 0.1447 0.7169
Echinococcus multilocularis microtubule associated protein 2 0.0749 1 1
Brugia malayi Importin beta-1 subunit 0.0033 0.0284 0.1409
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0348 0.4558 1
Plasmodium falciparum importin beta, putative 0.0033 0.0284 1
Echinococcus multilocularis snurportin 1 0.0348 0.4558 0.4558
Echinococcus granulosus regulator of G protein signaling 3 0.0042 0.0414 0.0414
Leishmania major hypothetical protein, conserved 0.0043 0.0432 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0432 0.0948
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0235 0.2554
Loa Loa (eye worm) PXA domain-containing protein 0.0042 0.0414 0.0908
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0118 0.1447 0.1447
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0042 0.0414 0.0414
Schistosoma mansoni regulator of G protein signaling 0.0042 0.0414 0.0414
Brugia malayi hypothetical protein 0.0141 0.1751 0.8676
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0168 0.0368
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0235 0.5789

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

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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