Detailed information for compound 1455518

Basic information

Technical information
  • TDR Targets ID: 1455518
  • Name: 3-(4-chlorophenyl)-1,1-bis(2-methoxyethyl)ure a
  • MW: 286.755 | Formula: C13H19ClN2O3
  • H donors: 1 H acceptors: 1 LogP: 1.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(C(=O)Nc1ccc(cc1)Cl)CCOC
  • InChi: 1S/C13H19ClN2O3/c1-18-9-7-16(8-10-19-2)13(17)15-12-5-3-11(14)4-6-12/h3-6H,7-10H2,1-2H3,(H,15,17)
  • InChiKey: WGVPWZJAFDUVCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01733360
  • T0507-0012
  • NSC194824
  • MLS001007241
  • SMR000352489

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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0521 0.0624
Loa Loa (eye worm) hypothetical protein 0.0177 0.2546 0.3052
Brugia malayi MH2 domain containing protein 0.0016 0.0111 0.0133
Loa Loa (eye worm) hypothetical protein 0.0017 0.0123 0.0148
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0521 0.1041
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0521 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0065 0.0849 0.1955
Toxoplasma gondii LsmAD domain-containing protein 0.0263 0.3835 1
Echinococcus multilocularis microtubule associated protein 2 0.067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0314 0.4616 0.4556
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.2568 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0521 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0521 0.1041
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0521 0.0415
Mycobacterium ulcerans hypothetical protein 0.0023 0.0211 0.2215
Onchocerca volvulus 0.0043 0.0521 0.1314
Echinococcus granulosus flap endonuclease 1 0.0025 0.0246 0.0136
Trypanosoma cruzi PAB1-binding protein , putative 0.0263 0.3835 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0065 0.0849 0.1018
Brugia malayi hypothetical protein 0.0263 0.3835 0.4597
Schistosoma mansoni hypothetical protein 0.0383 0.566 0.5611
Onchocerca volvulus 0.0043 0.0521 0.1314
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0211 0.2215
Onchocerca volvulus 0.0048 0.059 0.1605
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0246 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Loa Loa (eye worm) hypothetical protein 0.0263 0.3835 0.4597
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0211 0.0253
Mycobacterium leprae Probable lipase LipE 0.0043 0.0521 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0211 0.0253
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0118 0.1645 0.1551
Entamoeba histolytica Flap nuclease, putative 0.0025 0.0246 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0521 0.1041
Schistosoma mansoni tar DNA-binding protein 0.0314 0.4616 0.4556
Trypanosoma cruzi PAB1-binding protein , putative 0.0263 0.3835 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0521 0.0624
Loa Loa (eye worm) hypothetical protein 0.0023 0.0211 0.0253
Brugia malayi N-terminal motif family protein 0.0179 0.2568 0.3077
Leishmania major hypothetical protein, conserved 0.0043 0.0521 0.0854
Mycobacterium ulcerans beta-lactamase 0.0043 0.0521 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0521 0.1071
Schistosoma mansoni hypothetical protein 0.0118 0.1645 0.1551
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0211 0.2215
Loa Loa (eye worm) hypothetical protein 0.0383 0.566 0.6784
Toxoplasma gondii isocitrate dehydrogenase 0.0065 0.0849 0.1681
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0211 0.0258
Schistosoma mansoni hypothetical protein 0.0177 0.2546 0.2463
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0211 0.0253
Brugia malayi beta-lactamase family protein 0.0043 0.0521 0.0624
Plasmodium falciparum ataxin-2 like protein, putative 0.0263 0.3835 1
Brugia malayi Smad1 0.0016 0.0111 0.0133
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0849 0.1681
Loa Loa (eye worm) Smad1 0.0016 0.0111 0.0133
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0177 0.2546 0.2463
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0246 0.033
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0211 0.2215
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0521 0.0415
Loa Loa (eye worm) transcription factor SMAD2 0.024 0.3497 0.4191
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0521 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0065 0.0849 0.0747
Brugia malayi Flap endonuclease-1 0.0025 0.0246 0.0294
Brugia malayi beta-lactamase 0.0043 0.0521 0.0624
Brugia malayi Latrophilin receptor protein 2 0.0177 0.2546 0.3052
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0521 0.1041
Mycobacterium ulcerans hypothetical protein 0.0043 0.0521 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0065 0.0849 0.1681
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0065 0.0849 0.0747
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0849 0.176
Echinococcus granulosus tar DNA binding protein 0.0314 0.4616 0.4556
Brugia malayi Isocitrate dehydrogenase 0.0065 0.0849 0.1018
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0521 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0521 0.0415
Brugia malayi hypothetical protein 0.0169 0.2427 0.2909
Loa Loa (eye worm) latrophilin receptor protein 2 0.0177 0.2546 0.3052
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0314 0.4616 0.5533
Schistosoma mansoni hypothetical protein 0.0177 0.2546 0.2463
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0521 1
Brugia malayi MH1 domain containing protein 0.0016 0.0111 0.0133
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0849 0.1681
Plasmodium vivax ataxin-2 like protein, putative 0.0263 0.3835 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0561 0.8343 1
Loa Loa (eye worm) MH2 domain-containing protein 0.024 0.3497 0.4191
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0211 0.0253
Schistosoma mansoni flap endonuclease-1 0.0023 0.0209 0.0099
Loa Loa (eye worm) hypothetical protein 0.0561 0.8343 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0065 0.0849 0.0747
Trypanosoma brucei PAB1-binding protein , putative 0.0263 0.3835 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0521 0.1041
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0521 0.0767
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0123 0.0036
Loa Loa (eye worm) beta-lactamase 0.0043 0.0521 0.0624
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0177 0.2546 0.2463
Echinococcus granulosus GPCR family 2 0.0177 0.2546 0.2463
Brugia malayi isocitrate dehydrogenase 0.0065 0.0849 0.1018
Loa Loa (eye worm) hypothetical protein 0.0017 0.0123 0.0148
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0246 0.0095
Echinococcus multilocularis isocitrate dehydrogenase 0.0065 0.0849 0.0747
Mycobacterium tuberculosis Conserved protein 0.0043 0.0521 0.1041
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0065 0.0849 0.1871
Loa Loa (eye worm) hypothetical protein 0.0048 0.059 0.0707
Mycobacterium tuberculosis Conserved protein 0.0043 0.0521 0.1041
Plasmodium falciparum ataxin-2 like protein, putative 0.0263 0.3835 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0211 0.2215
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0521 1
Loa Loa (eye worm) RNA binding protein 0.0314 0.4616 0.5533
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0521 0.1041
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0118 0.1645 0.1551
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0111 0.0133
Echinococcus granulosus tumor protein p63 0.0328 0.4827 0.4769
Schistosoma mansoni tar DNA-binding protein 0.0314 0.4616 0.4556
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0211 0.2215
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0246 0.0136
Echinococcus multilocularis tar DNA binding protein 0.0314 0.4616 0.4556
Mycobacterium tuberculosis Conserved protein 0.0043 0.0521 0.1041
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0065 0.0849 0.1681
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0521 0.0767
Brugia malayi latrophilin 2 splice variant baaae 0.0383 0.566 0.6784
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0211 0.2215
Toxoplasma gondii isocitrate dehydrogenase 0.0065 0.0849 0.1681
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0065 0.0849 0.0747
Loa Loa (eye worm) hypothetical protein 0.0017 0.0123 0.0148
Schistosoma mansoni tar DNA-binding protein 0.0314 0.4616 0.4556
Loa Loa (eye worm) hypothetical protein 0.0017 0.0123 0.0148
Brugia malayi TAR-binding protein 0.0314 0.4616 0.5533
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0561 0.8343 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4066 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0123 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0314 0.4616 0.5533
Echinococcus multilocularis tumor protein p63 0.0328 0.4827 0.4769
Trichomonas vaginalis esterase, putative 0.0043 0.0521 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0177 0.2546 0.2463
Loa Loa (eye worm) hypothetical protein 0.0043 0.0521 0.0624
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0065 0.0849 0.0747
Toxoplasma gondii ABC1 family protein 0.0043 0.0521 0.0767
Schistosoma mansoni hypothetical protein 0.0177 0.2546 0.2463
Loa Loa (eye worm) TAR-binding protein 0.0314 0.4616 0.5533
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0177 0.2546 0.2463
Loa Loa (eye worm) hypothetical protein 0.0179 0.2568 0.3077
Onchocerca volvulus 0.0043 0.0521 0.1314
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0521 0.1041
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0521 0.0767
Brugia malayi MH1 domain containing protein 0.0016 0.0111 0.0133
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0521 0.0415
Brugia malayi RNA binding protein 0.0314 0.4616 0.5533
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0521 1
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0246 0.0294
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0521 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0065 0.0849 0.1955
Echinococcus multilocularis GPCR, family 2 0.0177 0.2546 0.2463
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0111 0.0133
Leishmania major hypothetical protein, conserved 0.0263 0.3835 1
Brugia malayi beta-lactamase family protein 0.0043 0.0521 0.0624
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0211 0.0258
Schistosoma mansoni microtubule-associated protein tau 0.067 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0561 0.8343 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0521 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0177 0.2546 0.3052
Loa Loa (eye worm) hypothetical protein 0.0017 0.0123 0.0148
Brugia malayi MH2 domain containing protein 0.024 0.3497 0.4191
Schistosoma mansoni tar DNA-binding protein 0.0314 0.4616 0.4556
Loa Loa (eye worm) hypothetical protein 0.0023 0.0211 0.0253
Plasmodium falciparum flap endonuclease 1 0.0025 0.0246 0.033
Schistosoma mansoni hypothetical protein 0.0177 0.2546 0.2463
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0211 0.2215
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0065 0.0849 0.0747
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.059 0.0484
Brugia malayi MH2 domain containing protein 0.0016 0.0111 0.0133

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 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) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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

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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