Detailed information for compound 551150

Basic information

Technical information
  • TDR Targets ID: 551150
  • Name: 3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carb onyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o ct-2-ene-2-carboxylic acid
  • MW: 367.337 | Formula: C13H13N5O6S
  • H donors: 2 H acceptors: 7 LogP: -0.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(NC(=O)c2nn(cc2[N+](=O)[O-])C)C2N1C(=C(CS2)C)C(=O)O
  • InChi: 1S/C13H13N5O6S/c1-5-4-25-12-8(11(20)17(12)9(5)13(21)22)14-10(19)7-6(18(23)24)3-16(2)15-7/h3,8,12H,4H2,1-2H3,(H,14,19)(H,21,22)
  • InChiKey: ZMFSXXOYPIRZKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-7-[[(1-methyl-4-nitro-3-pyrazolyl)-oxomethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-methyl-7-[(1-methyl-4-nitro-pyrazol-3-yl)carbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Oprea1_857726
  • 7-[({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • MLS000705418
  • SMR000231345

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Pseudomonas aeruginosa Beta Lactamase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans class a beta-lactamase, BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Class a beta-lactamase BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.028 0.0314
Loa Loa (eye worm) hypothetical protein 0.0054 0.0372 0.0418
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.1079 0.1211
Entamoeba histolytica hypothetical protein 0.0043 0.0213 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.019 0.009
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0213 0.0114
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.028 0.0181
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.1079 0.0988
Echinococcus multilocularis muscleblind protein 1 0.018 0.2295 0.2217
Schistosoma mansoni lamin 0.0055 0.0388 0.029
Echinococcus multilocularis Smad4 0.0042 0.019 0.009
Schistosoma mansoni smad1 5 8 and 0.0042 0.019 0.009
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0101 0.002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.1851 0.2078
Entamoeba histolytica hypothetical protein 0.0043 0.0213 0.5
Loa Loa (eye worm) TAR-binding protein 0.0327 0.4518 0.5071
Echinococcus granulosus tumor protein p63 0.0674 0.9806 0.9804
Onchocerca volvulus 0.01 0.1079 0.2574
Loa Loa (eye worm) hypothetical protein 0.018 0.2295 0.2576
Echinococcus granulosus smad 0.0042 0.019 0.0111
Echinococcus granulosus Smad4 0.0042 0.019 0.0111
Brugia malayi TAR-binding protein 0.0327 0.4518 0.5071
Loa Loa (eye worm) hypothetical protein 0.0036 0.0101 0.0113
Trypanosoma brucei beta lactamase 0.0077 0.0722 0.5
Echinococcus multilocularis lamin 0.0055 0.0388 0.029
Schistosoma mansoni hypothetical protein 0.0048 0.028 0.0181
Echinococcus granulosus lamin 0.0055 0.0388 0.0309
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.016 0.1989 1
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.1124 0.1261
Brugia malayi MH2 domain containing protein 0.0042 0.019 0.0214
Loa Loa (eye worm) Smad1 0.0042 0.019 0.0214
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.028 0.0314
Echinococcus multilocularis tar DNA binding protein 0.0327 0.4518 0.4462
Echinococcus multilocularis smad 0.0042 0.019 0.009
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0101 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0213 0.5
Echinococcus granulosus intermediate filament protein 0.0055 0.0388 0.0309
Schistosoma mansoni hypothetical protein 0.0048 0.028 0.0181
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.1079 0.0988
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.1053 0.0962
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.019 0.0214
Brugia malayi MH1 domain containing protein 0.0042 0.019 0.0214
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.1851 0.2078
Schistosoma mansoni smad 0.0042 0.019 0.009
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0213 0.0114
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.019 0.0214
Schistosoma mansoni microtubule-associated protein tau 0.0687 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0101 0.5
Onchocerca volvulus 0.0055 0.0388 0.0755
Schistosoma mansoni hypothetical protein 0.0103 0.1124 0.1033
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0388 0.0435
Brugia malayi RNA binding protein 0.0327 0.4518 0.5071
Brugia malayi Muscleblind-like protein 0.018 0.2295 0.2576
Loa Loa (eye worm) hypothetical protein 0.0055 0.0388 0.0435
Brugia malayi Pre-SET motif family protein 0.0251 0.3373 0.3786
Echinococcus granulosus muscleblind protein 0.018 0.2295 0.2232
Loa Loa (eye worm) RNA binding protein 0.0327 0.4518 0.5071
Onchocerca volvulus 0.0286 0.3901 1
Brugia malayi MH1 domain containing protein 0.0042 0.019 0.0214
Echinococcus granulosus GPCR family 2 0.0048 0.028 0.0201
Loa Loa (eye worm) transcription factor SMAD2 0.0615 0.8909 1
Schistosoma mansoni tar DNA-binding protein 0.0327 0.4518 0.4462
Echinococcus multilocularis microtubule associated protein 2 0.0687 1 1
Echinococcus multilocularis musashi 0.0055 0.0388 0.029
Schistosoma mansoni intermediate filament proteins 0.0055 0.0388 0.029
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0388 0.0435
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0077 0.0722 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0213 0.0134
Loa Loa (eye worm) MH2 domain-containing protein 0.0615 0.8909 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.028 0.0314
Entamoeba histolytica hypothetical protein 0.0043 0.0213 0.5
Brugia malayi Smad1 0.0042 0.019 0.0214
Loa Loa (eye worm) hypothetical protein 0.0099 0.1053 0.1182
Schistosoma mansoni smad1 5 8 and 0.0042 0.019 0.009
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.019 0.009
Echinococcus granulosus lamin dm0 0.0055 0.0388 0.0309
Schistosoma mansoni smad1 5 8 and 0.0042 0.019 0.009
Schistosoma mansoni tar DNA-binding protein 0.0327 0.4518 0.4462
Schistosoma mansoni tar DNA-binding protein 0.0327 0.4518 0.4462
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.016 0.1989 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.028 0.0201
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.019 0.009
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.019 0.0111
Brugia malayi MH2 domain containing protein 0.0615 0.8909 1
Brugia malayi RNA recognition motif domain containing protein 0.0327 0.4518 0.5071
Loa Loa (eye worm) hypothetical protein 0.0151 0.1851 0.2078
Loa Loa (eye worm) hypothetical protein 0.01 0.1079 0.1211
Schistosoma mansoni tar DNA-binding protein 0.0327 0.4518 0.4462
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.1851 0.2078
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3373 0.3786
Echinococcus multilocularis muscleblind protein 0.018 0.2295 0.2217
Schistosoma mansoni hypothetical protein 0.0048 0.028 0.0181
Schistosoma mansoni lamin 0.0055 0.0388 0.029
Echinococcus multilocularis GPCR, family 2 0.0048 0.028 0.0181
Brugia malayi hypothetical protein 0.0043 0.0213 0.0239
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0388 0.0435
Echinococcus multilocularis lamin dm0 0.0055 0.0388 0.029
Brugia malayi Pre-SET motif family protein 0.0036 0.0101 0.0113
Loa Loa (eye worm) hypothetical protein 0.018 0.2295 0.2576
Onchocerca volvulus 0.0099 0.1053 0.2507
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.1079 0.1007
Brugia malayi MH2 domain containing protein 0.0042 0.019 0.0214
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3901 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0213 0.0114
Schistosoma mansoni tar DNA-binding protein 0.0327 0.4518 0.4462
Echinococcus granulosus tar DNA binding protein 0.0327 0.4518 0.4473
Schistosoma mansoni hypothetical protein 0.0048 0.028 0.0181
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.019 0.0111
Schistosoma mansoni Smad4 0.0042 0.019 0.009
Brugia malayi intermediate filament protein 0.0055 0.0388 0.0435
Loa Loa (eye worm) hypothetical protein 0.0103 0.1124 0.1261
Onchocerca volvulus 0.0055 0.0388 0.0755
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.028 0.0201
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.028 0.0181
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0327 0.4518 0.5071
Echinococcus multilocularis tumor protein p63 0.0674 0.9806 0.9804
Brugia malayi Latrophilin receptor protein 2 0.0048 0.028 0.0314

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.541 uM PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 20.085 uM PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2643 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 3.5481 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
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 33.5875 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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