Detailed information for compound 1423578

Basic information

Technical information
  • TDR Targets ID: 1423578
  • Name: 1-butyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-ox azol-3-yl)pyrrol-3-yl]-2-oxoethyl]imidazolidi ne-2,4,5-trione
  • MW: 386.402 | Formula: C19H22N4O5
  • H donors: 0 H acceptors: 5 LogP: 2.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1C(=O)C(=O)N(C1=O)CC(=O)c1cc(n(c1C)c1noc(c1)C)C
  • InChi: 1S/C19H22N4O5/c1-5-6-7-21-17(25)18(26)22(19(21)27)10-15(24)14-8-11(2)23(13(14)4)16-9-12(3)28-20-16/h8-9H,5-7,10H2,1-4H3
  • InChiKey: GWPSIAZCBKSLAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-butyl-3-[2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-oxo-ethyl]imidazolidine-2,4,5-trione
  • 1-butyl-3-[2-[2,5-dimethyl-1-(5-methyl-3-isoxazolyl)-3-pyrrolyl]-2-oxoethyl]imidazolidine-2,4,5-trione
  • 1-butyl-3-[2-[2,5-dimethyl-1-(5-methylisoxazol-3-yl)pyrrol-3-yl]-2-keto-ethyl]imidazolidine-2,4,5-trione
  • 1-butyl-3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxo-ethyl]imidazolidine-2,4,5-trione
  • T5409180
  • ZINC05568979

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 geminin 0.0171 0.342 0.8999
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0516 0.127
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0306 0.0268
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1828 0.4761
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1828 0.4761
Schistosoma mansoni Smad4 0.0015 0.0132 0.0249
Brugia malayi MH2 domain containing protein 0.0033 0.0516 0.0479
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0596 0.7515
Brugia malayi MH1 domain containing protein 0.0033 0.0516 0.0479
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0372 0.4764
Brugia malayi MH1 domain containing protein 0.0033 0.0516 0.0479
Mycobacterium ulcerans polyketide synthase 0.0026 0.0372 0.3615
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.083 0.2107
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0596 0.105
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0132 0.0249
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1828 0.4761
Echinococcus multilocularis tar DNA binding protein 0.0189 0.3796 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0483 1 1
Schistosoma mansoni Smad4 0.0033 0.0516 0.127
Echinococcus multilocularis Smad4 0.0033 0.0516 0.127
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.3008 0.2981
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0132 0.0094
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0738 0.1301
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0015 0.0132 0.0224
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0738 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1828 0.4761
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0158 0.1706
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0516 0.127
Echinococcus multilocularis smad 0.0033 0.0516 0.127
Brugia malayi MH1 domain containing protein 0.0018 0.0206 0.0168
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.034 0.3055
Brugia malayi Smad1 0.0033 0.0516 0.0479
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0738 0.1301
Trichomonas vaginalis esterase, putative 0.0043 0.0738 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0738 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0372 0.3615
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0372 0.3615
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0372 0.3615
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0596 0.7515
Echinococcus granulosus tar DNA binding protein 0.0189 0.3796 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.4218 0.4196
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.1828 0.1796
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1828 0.4761
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0189 0.3796 0.3772
Schistosoma mansoni hypothetical protein 0.0048 0.083 0.2107
Onchocerca volvulus 0.0023 0.0306 0.0639
Schistosoma mansoni smad1 5 8 and 0.0033 0.0516 0.127
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0516 0.127
Schistosoma mansoni smad1 5 8 and 0.0033 0.0516 0.127
Schistosoma mansoni smad 0.0033 0.0516 0.127
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.034 0.3055
Loa Loa (eye worm) hypothetical protein 0.0103 0.2 0.1969
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Onchocerca volvulus 0.0043 0.0723 0.1637
Mycobacterium ulcerans hypothetical protein 0.0043 0.0738 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0516 0.127
Mycobacterium tuberculosis Conserved protein 0.0043 0.0738 0.1301
Brugia malayi TAR-binding protein 0.0189 0.3796 0.3772
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0132 0.0249
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0194 0.0342
Brugia malayi MH2 domain containing protein 0.0015 0.0132 0.0094
Mycobacterium ulcerans thioesterase 0.002 0.0253 0.1551
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.083 0.2107
Echinococcus granulosus mothers against decapentaplegic 2 0.0015 0.0132 0.0249
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0738 0.0702
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0516 0.0479
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5674 1
Brugia malayi MH1 domain containing protein 0.0018 0.0206 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0132 0.0094
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0306 0.0539
Onchocerca volvulus 0.0043 0.0738 0.1674
Loa Loa (eye worm) nuclear factor I 0.0018 0.0206 0.0168
Toxoplasma gondii ABC1 family protein 0.0043 0.0738 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0738 0.1301
Mycobacterium ulcerans beta-lactamase 0.0043 0.0738 1
Schistosoma mansoni hypothetical protein 0.0103 0.2 0.522
Loa Loa (eye worm) TAR-binding protein 0.0189 0.3796 0.3772
Loa Loa (eye worm) hypothetical protein 0.0041 0.0691 0.0656
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0238 0.1293
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0738 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.3008 0.2981
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0306 0.0268
Echinococcus multilocularis geminin 0.0171 0.342 0.8999
Loa Loa (eye worm) hypothetical protein 0.0048 0.083 0.0795
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0803 0.0767
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0738 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0209 0.4218 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0738 0.1301
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0031 0.0055
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0372 0.0655
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0116 0.0205
Loa Loa (eye worm) RNA binding protein 0.0189 0.3796 0.3772
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.034 0.0302
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0253 0.0446
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0738 0.1301
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0738 0.0702
Loa Loa (eye worm) Smad1 0.0033 0.0516 0.0479
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.1828 0.1796
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0012 0.0084 0.0646
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.034 0.3055
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0238 0.1293
Loa Loa (eye worm) acyl carrier protein 0.0011 0.006 0.0022
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0738 0.1862
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0372 0.0655
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.034 0.0598
Mycobacterium leprae Probable lipase LipE 0.0043 0.0738 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0516 0.127
Brugia malayi mothers against decapentaplegic homolog 3 0.0015 0.0132 0.0094
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0738 0.1862
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0168
Onchocerca volvulus 0.0043 0.0738 0.1674
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0238 0.1293
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0516 0.0479
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1828 0.4761
Brugia malayi beta-lactamase family protein 0.0043 0.0738 0.0702
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.083 0.2107
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0372 0.0655
Echinococcus granulosus smad 0.0033 0.0516 0.127
Mycobacterium ulcerans lipase LipD 0.0043 0.0738 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.019 0.2173
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.083 0.2107
Mycobacterium tuberculosis Conserved protein 0.0043 0.0738 0.1301
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0738 0.1301
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.034 0.3055
Schistosoma mansoni hypothetical protein 0.0048 0.083 0.2107
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0738 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0738 0.5
Echinococcus multilocularis GPCR, family 2 0.0048 0.083 0.2107
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0738 0.1862
Brugia malayi beta-lactamase 0.0043 0.0738 0.0702
Loa Loa (eye worm) beta-lactamase 0.0043 0.0738 0.0702
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0738 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0738 0.5
Schistosoma mansoni tar DNA-binding protein 0.0189 0.3796 1
Brugia malayi N-terminal motif family protein 0.0209 0.4218 0.4196
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.083 0.0795
Schistosoma mansoni hypothetical protein 0.0048 0.083 0.2107
Echinococcus granulosus Smad4 0.0033 0.0516 0.127
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0324 0.0571
Mycobacterium ulcerans polyketide synthase 0.0025 0.034 0.3055
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.2 0.1969
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0738 0.5
Schistosoma mansoni tar DNA-binding protein 0.0189 0.3796 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.034 0.0598
Loa Loa (eye worm) hypothetical protein 0.0014 0.0112 0.0074
Schistosoma mansoni smad 0.0015 0.0132 0.0249
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.3008 0.2981
Loa Loa (eye worm) hypothetical protein 0.0151 0.3008 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0245 0.0432
Brugia malayi MH2 domain containing protein 0.0033 0.0516 0.0479
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.083 0.0795
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0324 0.0571
Brugia malayi Latrophilin receptor protein 2 0.0048 0.083 0.0795
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0333 0.0295
Schistosoma mansoni tar DNA-binding protein 0.0189 0.3796 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0372 0.3615
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0596 0.105
Schistosoma mansoni hypothetical protein 0.0171 0.342 0.8999
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0738 0.1301
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0516 0.127
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0738 0.5
Brugia malayi RNA binding protein 0.0189 0.3796 0.3772
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0132 0.0094
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0738 0.1862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1828 0.4761
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0738 0.1301
Schistosoma mansoni hypothetical protein 0.0171 0.342 0.8999
Schistosoma mansoni tar DNA-binding protein 0.0189 0.3796 1
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.0755 0.1714
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0253 0.1551
Leishmania major hypothetical protein, conserved 0.0043 0.0738 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.083 0.2107
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.034 0.0598
Loa Loa (eye worm) transcription factor SMAD2 0.0483 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0738 0.0702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0372 0.3615
Schistosoma mansoni Smad4 0.0015 0.0132 0.0249
Brugia malayi beta-lactamase family protein 0.0043 0.0738 0.0702
Brugia malayi RNA recognition motif domain containing protein 0.0189 0.3796 0.3772
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0132 0.0249
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.034 0.3055
Echinococcus granulosus GPCR family 2 0.0048 0.083 0.2107
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.034 0.3055
Onchocerca volvulus 0.0043 0.0738 0.1674
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0738 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0738 0.5
Schistosoma mansoni tar DNA-binding protein 0.0189 0.3796 1
Mycobacterium ulcerans thioesterase TesA 0.002 0.0253 0.1551

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 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) 10.4179 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) 18.526 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.