Detailed information for compound 1350755

Basic information

Technical information
  • TDR Targets ID: 1350755
  • Name: 1-(furan-2-ylmethyl)-3-(2-methoxy-5-nitrophen yl)-1-methylurea
  • MW: 305.286 | Formula: C14H15N3O5
  • H donors: 1 H acceptors: 3 LogP: 1.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)N(Cc1ccco1)C)[N+](=O)[O-]
  • InChi: 1S/C14H15N3O5/c1-16(9-11-4-3-7-22-11)14(18)15-12-8-10(17(19)20)5-6-13(12)21-2/h3-8H,9H2,1-2H3,(H,15,18)
  • InChiKey: SWLVCQZCBKEISL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-furylmethyl)-3-(2-methoxy-5-nitro-phenyl)-1-methyl-urea
  • 1-(2-furylmethyl)-3-(2-methoxy-5-nitrophenyl)-1-methylurea
  • 1-(furan-2-ylmethyl)-3-(2-methoxy-5-nitro-phenyl)-1-methyl-urea
  • 60943-84-2
  • MLS000756574
  • SMR000528806
  • NSC241619

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens fatty acid synthase 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0816 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0868 0.4155
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1211 0.581
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.1321 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1321 0.6337
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.2081 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0816 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0453 0.2155
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0918 0.4398
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.1321 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0868 0.4155
Loa Loa (eye worm) hypothetical protein 0.0051 0.2406 0.2406
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0816 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.1096 0.1096
Trypanosoma brucei unspecified product 0.0023 0.0816 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.1321 0.6337
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0165 0.0765
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.1211 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0058 0.0251
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0816 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.0816 0.0816
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0816 0.0816
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1211 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.1321 0.6337
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0816 0.0816
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0716 0.3424
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.1321 0.6337
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0816 0.3906
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.1096 0.5254
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Onchocerca volvulus 0.0052 0.2513 0.9584
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0816 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0816 0.0816
Giardia lamblia DINP protein human, muc B family 0.0023 0.0816 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.1096 0.1096
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.0616 0.2941
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0816 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.1321 0.6337
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0816 0.0816
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.2785 0.2785
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0594 0.2574
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0816 0.3906
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0816 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0816 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0816 0.5
Loa Loa (eye worm) acyl carrier protein 0.0014 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.0023 0.0816 0.0816
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0816 0.3906
Mycobacterium ulcerans polyketide synthase 0.0032 0.1321 0.6337
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0891 0.4267
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.2081 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.1211 0.581
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1211 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.1157 0.5551
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.0616 0.2941
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0816 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0816 0.3906
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0816 1
Onchocerca volvulus 0.0028 0.1096 0.418
Echinococcus granulosus muscleblind protein 0.018 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1211 0.581
Loa Loa (eye worm) fatty acid synthase 0.003 0.1188 0.1188
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.2081 1
Echinococcus multilocularis muscleblind protein 0.018 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0816 0.0816
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0705 0.3708
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.1211 0.581
Mycobacterium ulcerans thioesterase 0.0025 0.0918 0.4398
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0816 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0816 0.0816
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0868 0.4155
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0017 0.0439 0.0439
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0918 0.4398
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1321 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.1157 0.5551
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Mycobacterium ulcerans polyketide synthase 0.003 0.1211 0.581
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.1211 0.581
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0816 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0816 0.0816
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1211 0.581
Schistosoma mansoni DNA polymerase eta 0.0023 0.0816 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.2081 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0816 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.1321 0.6337
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.1211 0.1211
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0816 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.2622 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0816 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0918 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.0616 0.2941
Leishmania major DNA polymerase eta, putative 0.0023 0.0816 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0816 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 17.7 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 21.1 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7375 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) 0.7375 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 (binding) 11.2202 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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