Detailed information for compound 261784

Basic information

Technical information
  • TDR Targets ID: 261784
  • Name: 1-[3-(2-bromoethoxy)-4-chloro-1-oxoisochromen -7-yl]-3-[(1R)-1-phenylethyl]urea
  • MW: 465.725 | Formula: C20H18BrClN2O4
  • H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCCOc1oc(=O)c2c(c1Cl)ccc(c2)NC(=O)N[C@@H](c1ccccc1)C
  • InChi: 1S/C20H18BrClN2O4/c1-12(13-5-3-2-4-6-13)23-20(26)24-14-7-8-15-16(11-14)18(25)28-19(17(15)22)27-10-9-21/h2-8,11-12H,9-10H2,1H3,(H2,23,24,26)/t12-/m1/s1
  • InChiKey: YRCPCOSXYNOMNI-GFCCVEGCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-(2-bromoethoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-[(1R)-1-phenylethyl]urea
  • 1-[3-(2-bromoethoxy)-4-chloro-1-oxo-2-benzopyran-7-yl]-3-[(1R)-1-phenylethyl]urea
  • 1-[3-(2-bromoethoxy)-4-chloro-1-keto-isochromen-7-yl]-3-[(1R)-1-phenylethyl]urea
  • 3-[3-(2-bromoethoxy)-4-chloro-1-oxoisochromen-7-yl]-1-[(1R)-1-phenylethyl]urea
  • 3-[3-(2-bromoethoxy)-4-chloro-1-oxo-isochromen-7-yl]-1-[(1R)-1-phenylethyl]urea
  • 3-[3-(2-bromoethoxy)-4-chloro-1-oxo-7-isochromenyl]-1-[(1R)-1-phenylethyl]urea
  • 3-[3-(2-bromoethoxy)-4-chloro-1-keto-isochromen-7-yl]-1-[(1R)-1-phenylethyl]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0659 0.1548
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 0.4255 0.4255
Echinococcus granulosus geminin 0.0345 0.9672 1
Onchocerca volvulus 0.024 0.6366 1
Schistosoma mansoni alpha-glucosidase 0.0146 0.3408 0.3524
Brugia malayi jmjC domain containing protein 0.0192 0.485 0.485
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0068 0.094 0.0972
Leishmania major C-8 sterol isomerase-like protein 0.0356 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1046 0.1082
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0173 0.4255 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0068 0.094 0.094
Trichomonas vaginalis set domain proteins, putative 0.024 0.6366 0.7987
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0192 0.485 0.5015
Schistosoma mansoni hypothetical protein 0.0059 0.0659 0.0681
Onchocerca volvulus 0.0098 0.1902 0.2178
Echinococcus granulosus peregrin 0.0059 0.0659 0.0681
Echinococcus granulosus jumonji domain containing protein 0.0082 0.138 0.1427
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0192 0.485 0.5015
Schistosoma mansoni dihydroorotate dehydrogenase 0.0173 0.4255 0.4399
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 0.4255 0.4255
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0173 0.4255 0.4255
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.7971 1
Loa Loa (eye worm) PHD-finger family protein 0.0059 0.0659 0.0659
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.1046 0.1082
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 0.4255 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 0.4255 0.4255
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.4151 0.4292
Plasmodium falciparum dihydroorotate dehydrogenase 0.0173 0.4255 1
Brugia malayi jmjC domain containing protein 0.0071 0.1046 0.1046
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 1 1
Schistosoma mansoni hypothetical protein 0.0345 0.9672 1
Echinococcus multilocularis jumonji domain containing protein 0.0082 0.138 0.1427
Loa Loa (eye worm) hypothetical protein 0.0059 0.0659 0.0659
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0659 0.1548
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.1046 0.1082
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0173 0.4255 0.4255
Schistosoma mansoni alpha-glucosidase 0.0146 0.3408 0.3524
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.7971 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0173 0.4255 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0068 0.094 0.1179
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0059 0.0659 0.0681
Loa Loa (eye worm) hypothetical protein 0.0182 0.4532 0.4532
Echinococcus multilocularis geminin 0.0345 0.9672 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0059 0.0659 0.0681
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0173 0.4255 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.4151 0.4151
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0068 0.094 0.0972
Loa Loa (eye worm) hypothetical protein 0.01 0.1975 0.1975
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.4151 0.4292
Loa Loa (eye worm) jmjC domain-containing protein 0.0121 0.262 0.262
Brugia malayi Bromodomain containing protein 0.0059 0.0659 0.0659
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.7971 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.545 0.545
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.1046 0.1046
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0068 0.094 0.1179
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.4151 0.4292
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0068 0.094 0.0972
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.7971 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0068 0.094 0.1179
Leishmania major dihydroorotate dehydrogenase 0.0173 0.4255 0.4255
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0173 0.4255 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.4151 0.4151
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0068 0.094 0.1179
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0068 0.094 0.1179
Schistosoma mansoni jumonji domain containing protein 0.0152 0.361 0.3732
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Schistosoma mansoni hypothetical protein 0.0345 0.9672 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0068 0.094 0.1179
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0068 0.094 0.0972
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.7971 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1046 0.1082
Brugia malayi PHD-finger family protein 0.0059 0.0659 0.0659
Echinococcus multilocularis peregrin 0.0059 0.0659 0.0681
Brugia malayi Pre-SET motif family protein 0.0211 0.545 0.545
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 0.4255 0.4255
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0068 0.094 0.1179
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0068 0.094 0.094
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0173 0.4255 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0059 0.0659 0.0681

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 21 % Inhibition of cathepsin G(Cat G) at 35-710 microM. ChEMBL. 7853347
Inhibition (binding) = 21 % Inhibition of cathepsin G(Cat G) at 35-710 microM. ChEMBL. 7853347
K obs / 1 (binding) = 440 M-1 s-1 The second order inactivation rate constant was expressed as inhibition of chymotrypsin (ChT). Inhibitor concentrations were 1.7-58 microM. ChEMBL. 7853347
K obs / 1 (binding) = 440 M-1 s-1 The second order inactivation rate constant was expressed as inhibition of chymotrypsin (ChT). Inhibitor concentrations were 1.7-58 microM. ChEMBL. 7853347
K obs / 1 (binding) = 2660 M-1 s-1 The second order inactivation rate constant expressed as inhibition of porcine pancreatic elastase (PPE).Inhibitor concentrations were 0.04-2.0 microM. ChEMBL. 7853347
K obs / 1 (binding) = 2660 M-1 s-1 The second order inactivation rate constant expressed as inhibition of porcine pancreatic elastase (PPE).Inhibitor concentrations were 0.04-2.0 microM. ChEMBL. 7853347
K obs / 1 (binding) > 570000 M-1 s-1 The second order inactivation rate constant expressed as inhibition of human leukocyte elastase(HLE).Inhibitor concentrations were 0.07-710 microM. ChEMBL. 7853347
K obs / 1 (binding) > 570000 M-1 s-1 The second order inactivation rate constant expressed as inhibition of human leukocyte elastase(HLE).Inhibitor concentrations were 0.07-710 microM. ChEMBL. 7853347

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

1 literature reference was collected for this gene.

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