Detailed information for compound 1224662

Basic information

Technical information
  • TDR Targets ID: 1224662
  • Name: 3-(4-bromo-3-methylphenyl)-1-(6-methoxychroma n-3-yl)urea
  • MW: 391.259 | Formula: C18H19BrN2O3
  • H donors: 2 H acceptors: 1 LogP: 3.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CC(CO2)NC(=O)Nc1ccc(c(c1)C)Br
  • InChi: 1S/C18H19BrN2O3/c1-11-7-13(3-5-16(11)19)20-18(22)21-14-8-12-9-15(23-2)4-6-17(12)24-10-14/h3-7,9,14H,8,10H2,1-2H3,(H2,20,21,22)
  • InChiKey: LUKHSLBFYUYZPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-bromo-3-methyl-phenyl)-1-(6-methoxychroman-3-yl)urea
  • 3-(4-bromo-3-methylphenyl)-1-(6-methoxy-3-chromanyl)urea
  • G765-0494
  • NCGC00133941-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni lamin 0.0033 0.038 0.2302
Mycobacterium tuberculosis Conserved protein 0.0043 0.0627 0.0937
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.095 0.5776
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0627 0.1354
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0627 0.0937
Loa Loa (eye worm) hypothetical protein 0.0027 0.0261 0.0299
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0627 0.6175
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0261 0.031
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0003 0.0011
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0776 0.0885
Loa Loa (eye worm) hypothetical protein 0.0033 0.038 0.0435
Onchocerca volvulus 0.0191 0.3958 0.3796
Mycobacterium tuberculosis Conserved protein 0.0043 0.0627 0.0937
Mycobacterium tuberculosis Conserved protein 0.0043 0.0627 0.0937
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0191 0.3958 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0776 0.0888
Onchocerca volvulus 0.0043 0.0627 0.0376
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0902 0.3337
Leishmania major hypothetical protein, conserved 0.0059 0.0975 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0261 0.031
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Echinococcus granulosus lamin dm0 0.0033 0.038 0.1408
Brugia malayi beta-lactamase family protein 0.0043 0.0627 0.0714
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0039 0.0045
Onchocerca volvulus 0.0043 0.0627 0.0376
Schistosoma mansoni lamin 0.0033 0.038 0.2302
Loa Loa (eye worm) hypothetical protein 0.005 0.0776 0.0888
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0547 0.3318
Loa Loa (eye worm) matrixin family protein 0.0083 0.1511 0.1728
Loa Loa (eye worm) hypothetical protein 0.002 0.0105 0.0121
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0547 0.2024
Brugia malayi Hemopexin family protein 0.0053 0.0838 0.0955
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0191 0.3958 0.5
Echinococcus multilocularis lamin 0.0033 0.038 0.1408
Mycobacterium ulcerans hypothetical protein 0.0027 0.0261 0.0404
Loa Loa (eye worm) hypothetical protein 0.0016 0.0003 0.0003
Echinococcus granulosus histone lysine methyltransferase setb 0.0058 0.095 0.3514
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0627 0.2319
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0627 0.0937
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0627 0.3805
Schistosoma mansoni intermediate filament proteins 0.0033 0.038 0.2302
Onchocerca volvulus 0.0043 0.0627 0.0376
Brugia malayi intermediate filament protein 0.0033 0.038 0.0432
Loa Loa (eye worm) hypothetical protein 0.0034 0.0418 0.0478
Echinococcus granulosus GPCR family 2 0.0016 0.0003 0.0011
Entamoeba histolytica hypothetical protein 0.004 0.0547 0.0774
Onchocerca volvulus 0.0033 0.038 0.0123
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0003 0.0011
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0261 0.0295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.07 0.2589
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0627 0.0937
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0191 0.3958 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0627 0.3805
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0088 0.1643 1
Leishmania major hypothetical protein, conserved 0.0043 0.0627 0.5127
Loa Loa (eye worm) matrix metalloproteinase 0.0037 0.0486 0.0556
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0975 1
Entamoeba histolytica hypothetical protein 0.004 0.0547 0.0774
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.07 0.0797
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0003 0.0003
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0627 0.0717
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0627 0.2319
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0191 0.3958 0.3554
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0627 0.0937
Entamoeba histolytica hypothetical protein 0.004 0.0547 0.0774
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0105 0.0043
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0627 0.0714
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0058 0.095 0.3514
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0191 0.3958 0.3554
Schistosoma mansoni hypothetical protein 0.0034 0.0418 0.2533
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0003 0.0011
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.038 0.0432
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0191 0.3958 0.4525
Mycobacterium leprae Probable lipase LipE 0.0043 0.0627 0.8957
Onchocerca volvulus 0.0037 0.0486 0.0231
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0261 0.0404
Brugia malayi hypothetical protein 0.004 0.0547 0.0622
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0776 0.0885
Loa Loa (eye worm) hypothetical protein 0.0032 0.0367 0.042
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0627 0.1354
Onchocerca volvulus Matrilysin homolog 0.0083 0.1511 0.1283
Loa Loa (eye worm) hypothetical protein 0.002 0.0105 0.0121
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0261 0.0404
Loa Loa (eye worm) hypothetical protein 0.0037 0.0486 0.0556
Schistosoma mansoni hypothetical protein 0.004 0.0547 0.3318
Onchocerca volvulus 0.0033 0.038 0.0123
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.095 0.5776
Mycobacterium ulcerans lipase LipD 0.0043 0.0627 0.1354
Schistosoma mansoni hypothetical protein 0.0053 0.0838 0.5091
Echinococcus granulosus lamin 0.0033 0.038 0.1408
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0261 0.0295
Mycobacterium ulcerans hypothetical protein 0.0043 0.0627 0.1354
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0132 0.2629 0.4366
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0105 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0135 0.2703 1
Echinococcus multilocularis lamin dm0 0.0033 0.038 0.1408
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0191 0.3958 0.3554
Onchocerca volvulus Matrix metalloproteinase homolog 0.0083 0.1511 0.1283
Brugia malayi beta-lactamase 0.0043 0.0627 0.0714
Onchocerca volvulus 0.0053 0.0838 0.0592
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0261 0.0404
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0261 0.0404
Brugia malayi Matrixin family protein 0.009 0.1679 0.1917
Brugia malayi Matrixin family protein 0.0037 0.0486 0.0553
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0039 0.0041
Loa Loa (eye worm) hypothetical protein 0.0037 0.0486 0.0556
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0261 0.0404
Brugia malayi Matrixin family protein 0.0037 0.0486 0.0553
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0191 0.3958 1
Brugia malayi Pre-SET motif family protein 0.0403 0.8743 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.07 0.425
Loa Loa (eye worm) hypothetical protein 0.002 0.0105 0.0121
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5918 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0191 0.3958 0.3554
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0105 0.5
Onchocerca volvulus Matrilysin homolog 0.0037 0.0486 0.0231
Loa Loa (eye worm) intermediate filament protein 0.0033 0.038 0.0435
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0627 0.0937
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0191 0.3958 0.4527
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0627 0.0937
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.07 0.08
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0191 0.3958 0.3554
Loa Loa (eye worm) hypothetical protein 0.0058 0.095 0.1087
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0058 0.095 0.3514
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0403 0.8743 1
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0975 1
Loa Loa (eye worm) matrixin family protein 0.009 0.1679 0.192
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0627 0.0937
Brugia malayi Pre-SET motif family protein 0.0058 0.095 0.1084
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0261 0.0295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.07 0.2589
Loa Loa (eye worm) hypothetical protein 0.002 0.0105 0.0121
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0975 0.0371
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0547 0.2024
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0003 0.0011
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0975 0.0371
Loa Loa (eye worm) hypothetical protein 0.0043 0.0627 0.0717
Entamoeba histolytica hypothetical protein 0.004 0.0547 0.0774
Brugia malayi beta-lactamase family protein 0.0043 0.0627 0.0714
Loa Loa (eye worm) beta-lactamase 0.0043 0.0627 0.0717
Onchocerca volvulus 0.0058 0.095 0.0707
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0418 0.0475
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0045 0.067 0.101
Mycobacterium ulcerans beta-lactamase 0.0043 0.0627 0.1354
Loa Loa (eye worm) hypothetical protein 0.0037 0.0486 0.0556
Loa Loa (eye worm) hypothetical protein 0.0027 0.0261 0.0299
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0975 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0627 0.8957
Brugia malayi Matrixin family protein 0.0037 0.0486 0.0553
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0261 0.0404
Echinococcus multilocularis GPCR, family 2 0.0016 0.0003 0.0011
Echinococcus granulosus intermediate filament protein 0.0033 0.038 0.1408
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.038 0.0435
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0037 0.0486 0.2947
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0191 0.3958 0.3554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.07 0.425
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.07 0.2589
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.07 0.425
Brugia malayi Matrixin family protein 0.0037 0.0486 0.0553
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0045 0.067 0.0763
Mycobacterium ulcerans hydrolase 0.0045 0.067 0.1464
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.095 0.5776
Brugia malayi MH2 domain containing protein 0.0116 0.2255 0.2576
Loa Loa (eye worm) hypothetical protein 0.002 0.0105 0.0121
Plasmodium vivax SET domain protein, putative 0.0058 0.095 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0135 0.2703 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0261 0.0299
Loa Loa (eye worm) hypothetical protein 0.0045 0.067 0.0766
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0058 0.095 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0045 0.067 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.2255 0.2579
Echinococcus multilocularis musashi 0.0033 0.038 0.1408
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0058 0.095 0.5776
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.2255 0.2579
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.07 0.2589
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0261 0.0404
Trichomonas vaginalis set domain proteins, putative 0.0459 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.