Detailed information for compound 159897

Basic information

Technical information
  • TDR Targets ID: 159897
  • Name: 1-butyl-2-methyl-4-nitroimidazole
  • MW: 183.208 | Formula: C8H13N3O2
  • H donors: 0 H acceptors: 3 LogP: 1.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cn(c(n1)C)CCCC
  • InChi: 1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
  • InChiKey: QZJVHLRSLFVNTO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-butyl-2-methyl-4-nitro-imidazole
  • 135009-57-3
  • 1-butyl-2-methyl-4-nitro-1H-imidazole
  • MLS000851086
  • SMR000457329
  • ST5407473
  • ZINC02555761

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei hypothetical protein, conserved 0.0523 0.0373 1
Trypanosoma brucei diacylglycerol kinase, putative 0.0523 0.0373 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0523 0.0373 0.0373
Trypanosoma brucei Sphingosine kinase 0.0523 0.0373 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0523 0.0373 0.0373
Echinococcus multilocularis sphingosine kinase 1 1.3433 1 1
Plasmodium vivax diacylglycerol kinase, putative 0.0523 0.0373 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0523 0.0373 0.0373
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Schistosoma mansoni sphingosine kinase A B 1.3433 1 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0523 0.0373 0.0373
Leishmania major hypothetical protein, conserved 0.0523 0.0373 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0523 0.0373 1
Schistosoma mansoni diacylglycerol kinase theta 0.0523 0.0373 0.0373
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0523 0.0373 1
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0523 0.0373 0.0373
Brugia malayi Ceramide kinase 0.0523 0.0373 1
Brugia malayi diacylglycerol kinase 0.0523 0.0373 1
Entamoeba histolytica hypothetical protein, conserved 1.3433 1 1
Leishmania major hypothetical protein, conserved 0.0523 0.0373 1
Onchocerca volvulus Ceramide kinase 1 homolog 0.0523 0.0373 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0523 0.0373 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0523 0.0373 0.0373
Trichomonas vaginalis bmru protein, putative 0.0523 0.0373 1
Trichomonas vaginalis conserved hypothetical protein 0.0523 0.0373 1
Trypanosoma cruzi hypothetical protein, conserved 0.0523 0.0373 1
Trypanosoma cruzi Sphingosine kinase 0.0523 0.0373 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0523 0.0373 1
Plasmodium vivax diacylglycerol kinase, putative 0.0523 0.0373 1
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0523 0.0373 1
Mycobacterium ulcerans diacylglycerol kinase 0.0523 0.0373 0.0373
Onchocerca volvulus 0.0523 0.0373 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0523 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.0523 0.0373 0.0373
Trichomonas vaginalis diacylglycerol kinase, putative 0.0523 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.0523 0.0373 0.0373
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0523 0.0373 0.0373
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0523 0.0373 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0523 0.0373 1
Trypanosoma cruzi Sphingosine kinase 0.0523 0.0373 1
Echinococcus granulosus Diacylglycerol kinase zeta 0.0523 0.0373 0.0373
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0523 0.0373 1
Echinococcus multilocularis ceramide kinase 0.0523 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 1.3433 1 1
Brugia malayi diacylglycerol kinase 0.0523 0.0373 1
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0523 0.0373 0.0373
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Entamoeba histolytica diacylglycerol kinase, putative 0.0523 0.0373 0.0373
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0523 0.0373 1
Leishmania major sphingosine kinase A, B, putative 0.0523 0.0373 1
Trichomonas vaginalis sphingosine kinase, putative 0.0523 0.0373 1
Echinococcus granulosus ceramide kinase 0.0523 0.0373 0.0373
Brugia malayi hypothetical protein 0.0523 0.0373 1
Brugia malayi Eye-specific diacylglycerol kinase 0.0523 0.0373 1
Mycobacterium tuberculosis Conserved protein 1.3433 1 1
Trichomonas vaginalis bmru protein, putative 0.0523 0.0373 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0523 0.0373 1
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0523 0.0373 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0523 0.0373 0.0373
Toxoplasma gondii diacylglycerol kinase, putative 0.0523 0.0373 1
Mycobacterium ulcerans hypothetical protein 1.3433 1 1
Schistosoma mansoni sphingoid long chain base kinase 1.3433 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0523 0.0373 1
Mycobacterium tuberculosis Diacylglycerol kinase 0.0523 0.0373 0.0373
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Entamoeba histolytica diacylglycerol kinase, putative 0.0523 0.0373 0.0373
Schistosoma mansoni diacylglycerol kinase theta 0.0523 0.0373 0.0373
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0523 0.0373 0.0373
Leishmania major diacylglycerol kinase-like protein 0.0523 0.0373 1
Brugia malayi Diacylglycerol kinase protein 2 0.0523 0.0373 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.0523 0.0373 0.0373
Loa Loa (eye worm) ceramide kinase 0.0523 0.0373 0.0373
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0523 0.0373 1
Trichomonas vaginalis sphingosine kinase, putative 0.0523 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.0523 0.0373 0.0373
Schistosoma mansoni hypothetical protein 0.0523 0.0373 0.0373
Leishmania major diacylglycerol kinase, putative 0.0523 0.0373 1

Activities

Activity type Activity value Assay description Source Reference
MBC (functional) = 33 ug ml-1 Minimum bacterial concentration (MBC) of the compound against Staphylococcus aureus ChEMBL. 14611845
MBC (functional) = 37 ug ml-1 Minimum bacterial concentration (MBC) of the compound against Escherichia coli ChEMBL. 14611845
MBC (functional) = 37 ug ml-1 Minimum bacterial concentration (MBC) of the compound against Escherichia coli ChEMBL. 14611845
MIC (functional) = 17 ug ml-1 Minimum inhibitory concentration (MIC) of the compound against Staphylococcus aureus ChEMBL. 14611845
MIC (functional) = 18 ug ml-1 Minimum inhibitory concentration (MIC) of the compound against Escherichia coli ChEMBL. 14611845
MIC (functional) = 18 ug ml-1 Minimum inhibitory concentration (MIC) of the compound against Escherichia coli ChEMBL. 14611845
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

1 literature reference was collected for this gene.

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