Detailed information for compound 1279936

Basic information

Technical information
  • TDR Targets ID: 1279936
  • Name: 1-(furan-2-ylmethyl)-3-(3-nitrophenyl)urea
  • MW: 261.233 | Formula: C12H11N3O4
  • H donors: 2 H acceptors: 3 LogP: 1.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])NCc1ccco1
  • InChi: 1S/C12H11N3O4/c16-12(13-8-11-5-2-6-19-11)14-9-3-1-4-10(7-9)15(17)18/h1-7H,8H2,(H2,13,14,16)
  • InChiKey: YZFQPQTYOQFPBJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-furylmethyl)-3-(3-nitrophenyl)urea
  • 6297-92-3
  • NSC45745
  • MLS000736610
  • SMR000528217

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0035 0.003 0.1222
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0047 0.0669
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0031 0.0722
Echinococcus granulosus muscleblind protein 0.018 0.0176 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Echinococcus multilocularis calcium activated potassium channel 0.0005 0 0.0027
Echinococcus multilocularis muscleblind protein 1 0.018 0.0176 1
Onchocerca volvulus 0.0036 0.0031 0.0048
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0047 0.0669
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0047 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.003 0.1715
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0047 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0039 0.2206
Brugia malayi beta-lactamase 0.0035 0.003 0.1222
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0031 0.6203
Plasmodium vivax SET domain protein, putative 0.0036 0.0031 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0047 0.9289
Loa Loa (eye worm) hypothetical protein 0.018 0.0176 0.7124
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0051 0.2877
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0047 0.2672
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0051 0.2877
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0031 0.6203
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0047 1
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 1.0004 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0047 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0031 0.1784
Brugia malayi hypothetical protein 0.0043 0.0039 0.1571
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.003 0.1222
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0047 0.2672
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0051 0.2049
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0051 0.2049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Onchocerca volvulus 0.0286 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0176 0.7124
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0031 0.1784
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0031 0.6203
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0031 0.6203
Entamoeba histolytica hypothetical protein 0.0043 0.0039 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0047 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0172 0.0167 0.6768
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0039 0.2206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0051 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0247 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0039 0.7667
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0047 0.0669
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Entamoeba histolytica hypothetical protein 0.0043 0.0039 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.003 0.1715
Trypanosoma brucei protein kinase, putative 0.0052 0.0047 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.003 0.5963
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0051 0.2877
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0047 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.003 0.1222
Schistosoma mansoni hypothetical protein 0.0043 0.0039 0.7667
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0047 1
Brugia malayi Muscleblind-like protein 0.018 0.0176 0.7124
Loa Loa (eye worm) hypothetical protein 0.0035 0.003 0.1222
Trichomonas vaginalis conserved hypothetical protein 0.0167 0.0162 0.5258
Brugia malayi MAP kinase sur-1 0.0052 0.0047 0.1904
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0047 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0281 1
Echinococcus granulosus calcium activated potassium channel 0.0005 0 0.0027
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0047 0.1904
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0031 0.1784
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.1271
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.003 0.5963
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0047 0.0669
Brugia malayi beta-lactamase family protein 0.0035 0.003 0.1222
Mycobacterium ulcerans AcrR family transcriptional regulator 1.0004 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0047 0.2672
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0051 0.2877
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.003 0.1709
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0047 0.2672
Brugia malayi Pre-SET motif family protein 0.0251 0.0247 1
Entamoeba histolytica hypothetical protein 0.0043 0.0039 0.5
Mycobacterium ulcerans transcriptional regulator 1.0004 1 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0031 0.1271
Mycobacterium ulcerans TetR family transcriptional regulator 1.0004 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.003 0.1222
Entamoeba histolytica hypothetical protein 0.0043 0.0039 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.0218 0.0188
Echinococcus multilocularis muscleblind protein 0.018 0.0176 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.0167 0.6768
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0047 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 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) 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) 11.6891 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
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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.

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